Molecule

ID:79988

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-2-3-4-5-11-6-8-12(9-7-11)10-13-14/h6-10,14H,2-5H2,1H3
InChIKey
RWRBIFAHYUXCHC-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1)/C=N/O
Isomeric Smiles
N(=C\c1ccc(cc1)CCCCC)/O
Calculated Properties
JChem
Acid pKa
8.998074
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9851546
LogD (pH = 7.4)
3.976079
Log P
3.986924
Molar Refractivity
59.9089
Polarizability
22.719894
Polar Surface Area
32.59
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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