Molecule

ID:41474

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂N₂O
Molecular Mass
229.06274
Exact Mass
227.98571818
Charge
0
InChI
InChI=1S/C9H6Cl2N2O/c10-6-1-2-9(8(11)3-6)13-5-7(14)4-12-13/h1-5,14H
InChIKey
KNOFJPJDYVWHSP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)n1ncc(c1)O
Isomeric Smiles
n1(ncc(c1)O)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
7.6832676
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9608276
LogD (pH = 7.4)
2.788864
Log P
2.9635882
Molar Refractivity
56.0102
Polarizability
21.794853
Polar Surface Area
38.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
References
Bioactivity
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