Molecule

ID:105056

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₂ClN₃
Molecular Mass
458.03748
Exact Mass
457.22847572
Charge
0
InChI
InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H
InChIKey
JEVGKYBUANQAKG-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccc(c2c1cccc2)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C.[Cl-]
Isomeric Smiles
CCNc1ccc(c2ccccc12)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C.[Cl-]
Calculated Properties
JChem
LogD (pH = 7.4)
2.11
LogD (pH = 5.5)
2.04
Log P
2.11
Rotatable Bonds
5
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.69
Polar Surface Area
18.28
Polarizability
51.55
Molar Refractivity
162.97
Data Source
Names and Identifiers
Registration numbers
Properties
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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