Molecule

ID:102711

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO₃
Molecular Mass
203.6229
Exact Mass
203.03492087
Charge
0
InChI
InChI=1S/C8H9NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,4,10,12H,3H2,1H3;1H
InChIKey
FCHXJFJNDJXENQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(CO)cnc(c1O)C.Cl
Isomeric Smiles
Cl.Cc1ncc(CO)c(C=O)c1O
Calculated Properties
JChem
LogD (pH = 7.4)
0.11
LogD (pH = 5.5)
0.15
Log P
0.18
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.17
Polar Surface Area
70.42
Polarizability
16.27
Molar Refractivity
43.87
LOG S
0.53
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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