Molecule

ID:77345

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₂
Molecular Mass
199.6342
Exact Mass
199.04000625
Charge
0
InChI
InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey
NIGWMJHCCYYCSF-QMMMGPOBSA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1ccc(cc1)Cl
Isomeric Smiles
N[C@@H](Cc1ccc(cc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8527507
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5808601
LogD (pH = 7.4)
-0.58447915
Log P
-0.580907
Molar Refractivity
49.9211
Polarizability
19.781939
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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