Molecule

ID:125545

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO
Molecular Mass
231.33334
Exact Mass
231.1623143
Charge
0
InChI
InChI=1S/C15H21NO/c1-2-8-16-9-7-13-14-10-12(17)5-3-11(14)4-6-15(13)16/h3,5,10,13,15,17H,2,4,6-9H2,1H3/t13-,15+/m1/s1
InChIKey
LJDRQPOQHHOXHM-HIFRSBDPSA-N
Canonic Smiles
CCCN1CC[C@H]2[C@@H]1CCc1c2cc(cc1)O
Isomeric Smiles
CCCN1CC[C@H]2[C@@H]1CCc1c2cc(cc1)O
Calculated Properties
JChem
Acid pKa
7.7271323
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.04734601
LogD (pH = 7.4)
1.3254064
Log P
1.8096069
Molar Refractivity
70.93
Polarizability
27.433575
Polar Surface Area
23.47
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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