Molecule

ID:43641

General Information
Structure
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c14-10-11-6-2-3-7-12(11)13-8-4-1-5-9-13/h2-3,6-7,14H,1,4-5,8-10H2
InChIKey
XWFXVEQCVPXALT-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1N1CCCCC1
Isomeric Smiles
N1(c2c(CO)cccc2)CCCCC1
Calculated Properties
JChem
Acid pKa
14.967798
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.127898
LogD (pH = 7.4)
2.1638281
Log P
2.164306
Molar Refractivity
59.4445
Polarizability
22.409306
Polar Surface Area
23.47
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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