Molecule

ID:50574

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O
Molecular Mass
170.59628
Exact Mass
170.02469053
Charge
0
InChI
InChI=1S/C7H7ClN2O/c1-5-2-6(4-10-11)7(8)9-3-5/h2-4,11H,1H3/b10-4+
InChIKey
MGXHHVLUUMAQPZ-ONNFQVAWSA-N
Canonic Smiles
Cc1cc(/C=N/O)c(nc1)Cl
Isomeric Smiles
c1(cnc(c(c1)/C=N/O)Cl)C
Calculated Properties
JChem
Acid pKa
8.403961
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8146366
LogD (pH = 7.4)
1.7743435
Log P
1.8151988
Molar Refractivity
45.2141
Polarizability
16.420355
Polar Surface Area
45.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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