Molecule

ID:8920

General Information
Structure
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5,10H2,(H,11,12)
InChIKey
SBHFVSXLYOBZKD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cccc(c1)N
Isomeric Smiles
c1cc(cc(c1)N)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6054835
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.28189334
LogD (pH = 7.4)
-1.2935321
Log P
0.46270296
Molar Refractivity
46.667
Polarizability
17.506165
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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