Molecule

ID:72153

General Information
Structure
Molecular Formula
C₇H₉ClN₂O₃
Molecular Mass
204.61096
Exact Mass
204.03016984
Charge
0
InChI
InChI=1S/C7H8N2O3.ClH/c1-4-8-3-5(2-6(10)11)7(12)9-4;/h3H,2H2,1H3,(H,10,11)(H,8,9,12);1H
InChIKey
GRFRONINZWSUNA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cnc(nc1O)C.Cl
Isomeric Smiles
n1c(c(CC(=O)O)cnc1C)O.Cl
Calculated Properties
JChem
Acid pKa
3.1208153
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8108777
LogD (pH = 7.4)
-2.9608421
Log P
0.4551213
Molar Refractivity
40.9487
Polarizability
15.228812
Polar Surface Area
83.31
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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