Molecule

ID:111556

General Information
Structure
MolImage
Molecular Formula
C₃₃H₃₂ClN₃
Molecular Mass
506.08028
Exact Mass
505.22847572
Charge
0
InChI
InChI=1S/C33H31N3.ClH/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;/h5-23H,1-4H3;1H
InChIKey
LLWJPGAKXJBKKA-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)/C(=C/1\C=C/C(=[NH+]/c2ccccc2)/c2c1cccc2)/c1ccc(cc1)N(C)C)C.[Cl-]
Isomeric Smiles
[Cl-].CN(C)c1ccc(cc1)/C(=C\1/C=C/C(=[NH+]/c2ccccc2)/c2ccccc12)/c1ccc(cc1)N(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
7.685713
LogD (pH = 7.4)
7.770107
Log P
7.771239
Molar Refractivity
175.8708
Polarizability
58.00827
Polar Surface Area
20.45
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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