Molecule

ID:31749

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O₂
Molecular Mass
210.61708
Exact Mass
210.01960515
Charge
0
InChI
InChI=1S/C9H7ClN2O2/c1-12-7-3-2-5(10)4-6(7)11-8(12)9(13)14/h2-4H,1H3,(H,13,14)
InChIKey
GVLUKGCSZAAZJI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nc(n2C)C(=O)O
Isomeric Smiles
c1(nc2c(n1C)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5545354
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.33880037
LogD (pH = 7.4)
-1.3518631
Log P
1.6500014
Molar Refractivity
51.4034
Polarizability
20.643734
Polar Surface Area
55.12
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
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Molecule Details
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References
Bioactivity
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