(Z)-1,2-Dichloro-propene

ID: ALA346519

Cas Number: 6923-20-2

PubChem CID: 5463459

Max Phase: Preclinical

Molecular Formula: C3H4Cl2

Molecular Weight: 110.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(Cl)=C/Cl

Standard InChI:  InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3/b3-2-

Standard InChI Key:  PPKPKFIWDXDAGC-IHWYPQMZSA-N

Molfile:  

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.2667    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    1.0250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA346519

   1,2-Dichloropropene

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: 110.97

Molecular Weight (Monoisotopic): 109.9690

AlogP: 2.33

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: ┄

Heavy Atoms: 5

QED Weighted: 0.45

Np Likeness Score: 0.72

References

1. Benigni R, Cotta-Ramusino M, Giorgi F, Gallo G..  (1995)  Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications.,  38  (4): [PMID:7861411] [10.1021/jm00004a009]

Source

Source(1):

• Scientific Literature