Molecule

ID:134300

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉ClN₄O
Molecular Mass
342.82266
Exact Mass
342.12473893
Charge
0
InChI
InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChIKey
OGUCZBIQSYYWEF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)N=C(N1CC[N+](CC1)([O-])C)c1c(N2)cccc1
Isomeric Smiles
C[N+]1(CCN(CC1)C1=Nc2cc(ccc2Nc2c1cccc2)Cl)[O-]
Calculated Properties
JChem
Acid pKa
15.899332
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.269063
LogD (pH = 7.4)
2.2757795
Log P
2.2758658
Molar Refractivity
99.4014
Polarizability
36.000393
Polar Surface Area
54.51
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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