Molecule

ID:68583

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3,11H2,(H,12,13)
InChIKey
RBHLFWNKEWLHBP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccc(cc1)N
Isomeric Smiles
C(=O)(CCCc1ccc(cc1)N)O
Calculated Properties
JChem
Acid pKa
3.736969
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.78338385
LogD (pH = 7.4)
-0.7942082
Log P
0.95944905
Molar Refractivity
51.268
Polarizability
19.344532
Polar Surface Area
63.32
Rotatable Bonds
4
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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