Molecule

ID:11614

General Information
Structure
Molecular Formula
C₁₇H₂₁NO
Molecular Mass
255.35474
Exact Mass
255.1623143
Charge
0
InChI
InChI=1S/C17H21NO/c1-13(2)11-17(15-8-6-14(3)7-9-15)18-12-16-5-4-10-19-16/h4-10,17-18H,1,11-12H2,2-3H3
InChIKey
KFBRGCKMQKZGPT-UHFFFAOYSA-N
Canonic Smiles
CC(=C)CC(c1ccc(cc1)C)NCc1ccco1
Isomeric Smiles
c1(occc1)CNC(c1ccc(cc1)C)CC(=C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6141548
LogD (pH = 7.4)
3.3472826
Log P
4.1527753
Molar Refractivity
79.2206
Polarizability
30.925814
Polar Surface Area
25.17
Rotatable Bonds
6
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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