Molecule

ID:35866

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
InChIKey
JYPHNHPXFNEZBR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(cc1)O)N
Isomeric Smiles
C(C(=O)O)C(c1ccc(cc1)O)N
Calculated Properties
JChem
LogD (pH = 7.4)
-1.70
LogD (pH = 5.5)
-1.70
Log P
-1.69
Rotatable Bonds
3
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.57
Polar Surface Area
83.55
Polarizability
18.26
Molar Refractivity
46.97
LOG S
-0.83
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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