Molecule

ID:61143

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁Cl₂N₅
Molecular Mass
332.18734
Exact Mass
331.03915074
Charge
0
InChI
InChI=1S/C15H11Cl2N5/c16-8-5-6-9(10(17)7-8)13-20-14(18)21-15-19-11-3-1-2-4-12(11)22(13)15/h1-7,13H,(H3,18,19,20,21)
InChIKey
NFLCLMQFIWHNOP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)C1N=C(N)Nc2n1c1ccccc1n2
Isomeric Smiles
n12c(NC(=NC1c1c(cc(cc1)Cl)Cl)N)nc1c2cccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9066386
LogD (pH = 7.4)
4.2711296
Log P
4.452015
Molar Refractivity
86.9449
Polarizability
33.922104
Polar Surface Area
68.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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