Molecule

ID:82671

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁Cl₃N₈O₂
Molecular Mass
429.64854
Exact Mass
428.00705467
Charge
0
InChI
InChI=1S/C14H11Cl3N8O2/c15-9-4-2-1-3-8(9)14(27)21-20-11(26)6-25-22-10(19-23-25)5-24-7-18-12(16)13(24)17/h1-4,7H,5-6H2,(H,20,26)(H,21,27)
InChIKey
QZWWLKWDGIYQQR-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1nnc(n1)Cn1cnc(c1Cl)Cl)NNC(=O)c1ccccc1Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)NNC(=O)c2c(cccc2)Cl)nn1
Calculated Properties
JChem
Acid pKa
7.719423
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.717795
LogD (pH = 7.4)
1.5691657
Log P
1.7216728
Molar Refractivity
112.1199
Polarizability
37.011745
Polar Surface Area
119.62
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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