Molecule

ID:68552

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)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
InChIKey
BXGDBHAMTMMNTO-MRVPVSSYSA-N
Canonic Smiles
N[C@@H](c1ccc(cc1)Cl)CC(=O)O
Isomeric Smiles
C(=O)(C[C@H](c1ccc(cc1)Cl)N)O
Calculated Properties
JChem
Acid pKa
3.4235363
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7877234
LogD (pH = 7.4)
-0.7863742
Log P
-0.7854437
Molar Refractivity
49.7904
Polarizability
19.779696
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
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Molecule Details
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References
Bioactivity
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