Molecule

ID:79768

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁NO
Molecular Mass
315.40824
Exact Mass
315.1623143
Charge
0
InChI
InChI=1S/C22H21NO/c24-22(17-8-2-1-3-9-17)13-12-20-19-11-5-4-10-18(19)16-21(20)23-14-6-7-15-23/h1-5,8-13H,6-7,14-16H2
InChIKey
BFBNNRYQWZCJGA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)/C=C/C1=C(Cc2c1cccc2)N1CCCC1
Isomeric Smiles
N1(C2=C(c3c(cccc3)C2)/C=C/C(=O)c2ccccc2)CCCC1
Calculated Properties
JChem
Acid pKa
16.33772
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8976502
LogD (pH = 7.4)
3.6031497
Log P
4.079553
Molar Refractivity
101.4297
Polarizability
37.712833
Polar Surface Area
20.31
Rotatable Bonds
4
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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