Molecule

ID:13041

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO
Molecular Mass
139.19492
Exact Mass
139.09971404
Charge
0
InChI
InChI=1S/C8H13NO/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6-7H,4-5,9H2,1H3
InChIKey
FMXPHTQMUMXJKJ-UHFFFAOYSA-N
Canonic Smiles
CC(CCc1ccco1)N
Isomeric Smiles
c1(occc1)CCC(N)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.8720579
LogD (pH = 7.4)
-1.4896663
Log P
1.1531583
Molar Refractivity
40.8511
Polarizability
16.006844
Polar Surface Area
39.16
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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