Molecule
ID:119562
General Information
Molecular Formula
C₉H₁₂ClNO₃
Molecular Mass
217.64948
Exact Mass
217.05057093
Charge
0
InChI
InChI=1S/C9H11NO3.ClH/c10-7(9(12)13)8(11)6-4-2-1-3-5-6;/h1-5,7-8,11H,10H2,(H,12,13);1H
InChIKey
VMVQTRSWQMRKDB-UHFFFAOYSA-N
Canonic Smiles
OC(C(C(=O)O)N)c1ccccc1.Cl
Isomeric Smiles
C(C(=O)O)(C(c1ccccc1)O)N.Cl
Calculated Properties
JChem
Acid pKa
2.1606095
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.102949
LogD (pH = 7.4)
-2.1159918
Log P
-2.1032062
Molar Refractivity
46.3238
Polarizability
18.523901
Polar Surface Area
83.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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