Molecule

ID:73056

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆ClN
Molecular Mass
327.89084
Exact Mass
327.17537752
Charge
0
InChI
InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;
InChIKey
BWMISRWJRUSYEX-SZKNIZGXSA-N
Canonic Smiles
CN(Cc1cccc2c1cccc2)C/C=C/C#CC(C)(C)C.Cl
Isomeric Smiles
c1cc2c(cc1)c(ccc2)CN(C/C=C/C#CC(C)(C)C)C.Cl
Calculated Properties
JChem
LogD (pH = 7.4)
4.06
LogD (pH = 5.5)
2.40
Log P
5.53
Rotatable Bonds
6
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
false
Acid pKa
8.86
Polar Surface Area
3.24
Polarizability
35.70
Molar Refractivity
98.08
LOG S
-6.31
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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