ID: ALA2285810

Max Phase: Preclinical

Molecular Formula: C9H10Cl2N2O

Molecular Weight: 233.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCO/N=C/Nc1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-4-7(10)3-8(11)5-9/h3-6H,2H2,1H3,(H,12,13)

Standard InChI Key:  WJFZYEJFJGGGRJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 233.10

Molecular Weight (Monoisotopic): 232.0170

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 33.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.10

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.49

Np Likeness Score: -1.19

References

1. HAYAKAWA K, NAKAYAMA A, NISHIKAWA H, NAKATA A, SANO S, YOKOTA C.  (1991)  Fungicidal Properties of N-(3, 5-Dichlorophenyl)-N-methoxyformamidine and Computer Studies of Its Active Structures,  16  (3): [10.1584/jpestics.16.481]

2. HAYAKAWA K, NAKAYAMA A, NISHIKAWA H, NAKATA A, SANO S, YOKOTA C.  (1992)  Quantitative Structure-Activity Relationships of Fungicidal N-Phenylformamidoximes,  17  (1): [10.1584/jpestics.17.17]

Source

Source(1):

• Scientific Literature