SID89855585

ID: ALA2144868

Cas Number: 7150-42-7

PubChem CID: 250612

Max Phase: Preclinical

Molecular Formula: C13H16N2O

Molecular Weight: 216.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)NN=C1CCCC1

Standard InChI:  InChI=1S/C13H16N2O/c16-13(10-11-6-2-1-3-7-11)15-14-12-8-4-5-9-12/h1-3,6-7H,4-5,8-10H2,(H,15,16)

Standard InChI Key:  XNMDXIZIYXTPNS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -6.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  2  3  1  0
  2  5  1  0
  3  6  2  0
  4  7  1  0
  4  8  2  0
  4  9  1  0
  5  7  1  0
  6 10  1  0
  6 11  1  0
  8 14  1  0
  9 15  2  0
 10 12  1  0
 11 13  1  0
 12 13  1  0
 14 16  2  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144868

   n'-Cyclopentylidene-2-phenylacetohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 216.28

Molecular Weight (Monoisotopic): 216.1263

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.84

CX Basic pKa: 2.06

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays