Molecule

ID:10996

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₃
Molecular Mass
228.63236
Exact Mass
228.03016984
Charge
0
InChI
InChI=1S/C9H8N2O3.ClH/c12-4-8-10-6-2-1-5(9(13)14)3-7(6)11-8;/h1-3,12H,4H2,(H,10,11)(H,13,14);1H
InChIKey
RYJIVFLZDLNRMU-UHFFFAOYSA-N
Canonic Smiles
OCc1[nH]c2c(n1)cc(cc2)C(=O)O.Cl
Isomeric Smiles
n1c([nH]c2c1cc(C(=O)O)cc2)CO.Cl
Calculated Properties
JChem
Acid pKa
3.2334268
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.4827334
LogD (pH = 7.4)
-3.036299
Log P
-0.3912387
Molar Refractivity
48.3676
Polarizability
19.445808
Polar Surface Area
86.21
Rotatable Bonds
2
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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