Molecule

ID:40154

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
InChIKey
VSFYTPXXMLJNAU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1N)C
Isomeric Smiles
c1(c(c(ccc1)C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
19.441196
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3110757
LogD (pH = 7.4)
2.3112164
Log P
2.3112183
Molar Refractivity
47.8249
Polarizability
17.654755
Polar Surface Area
52.32
Rotatable Bonds
2
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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