Molecule

ID:101012

General Information
Structure
MolImage
Molecular Formula
C₄H₂Cl₂N₂O
Molecular Mass
164.97748
Exact Mass
163.95441805
Charge
0
InChI
InChI=1S/C4H2Cl2N2O/c5-2-1-7-8-4(9)3(2)6/h1H,(H,8,9)
InChIKey
VJWXIRQLLGYIDI-UHFFFAOYSA-N
Canonic Smiles
Clc1c(Cl)cnnc1O
Isomeric Smiles
c1(c(nncc1Cl)O)Cl
Calculated Properties
JChem
Acid pKa
5.734126
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0794653
LogD (pH = 7.4)
-0.1497098
Log P
1.274785
Molar Refractivity
35.6684
Polarizability
13.20732
Polar Surface Area
46.01
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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