Molecule

ID:77343

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₂
Molecular Mass
199.6342
Exact Mass
199.04000625
Charge
0
InChI
InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey
JJDJLFDGCUYZMN-QMMMGPOBSA-N
Canonic Smiles
OC(=O)[C@H](Cc1cccc(c1)Cl)N
Isomeric Smiles
N[C@@H](Cc1cc(ccc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8533028
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5808555
LogD (pH = 7.4)
-0.5845929
Log P
-0.5809056
Molar Refractivity
49.9211
Polarizability
19.782347
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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