Molecule

ID:21843

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c14-10-12-6-2-1-5-11(12)9-13-7-3-4-8-13/h1-2,5-6,14H,3-4,7-10H2
InChIKey
PFXHKECPFIBDRU-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1CN1CCCC1
Isomeric Smiles
N1(Cc2c(CO)cccc2)CCCC1
Calculated Properties
JChem
Acid pKa
14.9461355
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.682709
LogD (pH = 7.4)
-0.12472065
Log P
1.5530903
Molar Refractivity
58.9576
Polarizability
22.802132
Polar Surface Area
23.47
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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