Molecule

ID:25094

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c14-9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-5,14H,3,6-10H2
InChIKey
QSLXFERGRCSOAH-UHFFFAOYSA-N
Canonic Smiles
OCCCN1CCc2c(C1)cccc2
Isomeric Smiles
N1(Cc2c(CC1)cccc2)CCCO
Calculated Properties
JChem
Acid pKa
15.933356
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7720084
LogD (pH = 7.4)
-0.10179132
Log P
1.3243889
Molar Refractivity
59.068
Polarizability
22.727661
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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