Molecule

ID:92303

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀Cl₄N₄O
Molecular Mass
404.0781
Exact Mass
401.96087168
Charge
0
InChI
InChI=1S/C15H10Cl4N4O/c16-7-3-10(18)15(11(19)4-7)23-14(24)6-13(22-23)21-12-5-8(20)1-2-9(12)17/h1-5H,6,20H2,(H,21,22)
InChIKey
LDWDFXXBUGPHRO-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl)Cl
Isomeric Smiles
N1(c2c(cc(cc2Cl)Cl)Cl)N=C(Nc2c(ccc(c2)N)Cl)CC1=O
Calculated Properties
JChem
Acid pKa
12.143734
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.214238
LogD (pH = 7.4)
4.2185664
Log P
4.21863
Molar Refractivity
98.1383
Polarizability
36.600986
Polar Surface Area
70.72
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
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Molecule Details
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References
Bioactivity
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