Molecule

ID:127486

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁ClN₃+
Molecular Mass
338.85384
Exact Mass
338.14240037
Charge
1
InChI
InChI=1S/C20H19N3.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;/h2-12,21H,22-23H2,1H3;1H/p+1/b20-14-,21-17?;
InChIKey
NIKFYOSELWJIOF-SVFFXJIWSA-O
Canonic Smiles
Nc1ccc(cc1)/C(=C/1\C=CC(=[NH2+])C=C1)/c1ccc(c(c1)C)N.Cl
Isomeric Smiles
Cl.[NH2+]=C1C=C/C(=C(\c2ccc(N)c(C)c2)/c2ccc(N)cc2)/C=C1
Calculated Properties
JChem
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.2402584
LogD (pH = 7.4)
1.8651112
Log P
3.327783
Molar Refractivity
121.7953
Polarizability
36.557743
Polar Surface Area
77.63
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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