Molecule

ID:60765

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c13-10-4-1-3-9(7-10)12-8-11-5-2-6-14-11/h2,5-7,12H,1,3-4,8H2
InChIKey
RNLWSMSZXYXHFX-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=C1)NCc1ccco1
Isomeric Smiles
C1=C(NCc2occc2)CCCC1=O
Calculated Properties
JChem
Acid pKa
18.996902
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2357051
LogD (pH = 7.4)
1.2393361
Log P
1.2393826
Molar Refractivity
54.8226
Polarizability
20.322632
Polar Surface Area
42.24
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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