Molecule

ID:31412

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO
Molecular Mass
139.19492
Exact Mass
139.09971404
Charge
0
InChI
InChI=1S/C8H13NO/c1-3-7(9-2)8-5-4-6-10-8/h4-7,9H,3H2,1-2H3
InChIKey
ZRFHUKXPMWQEDY-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccco1)NC
Isomeric Smiles
c1(occc1)C(NC)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.3473238
LogD (pH = 7.4)
0.28597963
Log P
1.5309387
Molar Refractivity
40.6397
Polarizability
16.080528
Polar Surface Area
25.17
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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