SID14746225

ID: ALA3210803

Cas Number: 10444-59-4

PubChem CID: 9576967

Max Phase: Preclinical

Molecular Formula: C8H8N6

Molecular Weight: 188.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C(=N/Nc1nn[nH]n1)\c1ccccc1

Standard InChI:  InChI=1S/C8H8N6/c1-2-4-7(5-3-1)6-9-10-8-11-13-14-12-8/h1-6H,(H2,10,11,12,13,14)/b9-6+

Standard InChI Key:  JMOPXACZQKGJNN-RMKNXTFCSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1017   -6.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -6.1134    0.0000 N   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
    4.6332   -7.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -7.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    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
    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
    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  4  2  0
  1  7  1  0
  2  5  1  0
  2  7  2  0
  3  6  1  0
  3  7  1  0
  4  5  1  0
  6  9  2  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  2  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3210803

   Benzaldehyde, 1H-tetrazol-5-ylhydrazone

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: 188.19

Molecular Weight (Monoisotopic): 188.0810

AlogP: 0.65

#Rotatable Bonds: 3

Polar Surface Area: 78.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.69

CX Basic pKa: 5.82

CX LogP: 1.45

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.55

Np Likeness Score: -2.07

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays