Molecule

ID:35220

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)
InChIKey
VHVGNTVUSQUXPS-UHFFFAOYSA-N
Canonic Smiles
OC(C(C(=O)O)N)c1ccccc1
Isomeric Smiles
C(C(=O)O)(C(c1ccccc1)O)N
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
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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