Molecule

ID:104165

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₆ClN₃O
Molecular Mass
431.95714
Exact Mass
431.17644015
Charge
0
InChI
InChI=1S/C20H19N3.C6H6O.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;7-6-4-2-1-3-5-6;/h2-12,21H,22-23H2,1H3;1-5,7H;1H/b20-14-,21-17?;;
InChIKey
SBMTXXTWKMUNLY-AOGRTURASA-N
Canonic Smiles
Oc1ccccc1.N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.Cl
Isomeric Smiles
Cl.Cc1cc(ccc1N)/C(=C/1\C=CC(=N)C=C1)/c1ccc(N)cc1.Oc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.2402584
LogD (pH = 7.4)
1.8651112
Log P
3.327783
Molar Refractivity
120.9953
Polarizability
36.266407
Polar Surface Area
75.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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