Molecule

ID:80315

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁Cl₃N₄O
Molecular Mass
345.61164
Exact Mass
343.99984403
Charge
0
InChI
InChI=1S/C13H11Cl3N4O/c14-13(15,16)11(20-12-17-7-4-8-18-12)19-10(21)9-5-2-1-3-6-9/h1-8,11H,(H,19,21)(H,17,18,20)
InChIKey
UCYUQQNACZGDNS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NC(C(Cl)(Cl)Cl)Nc1ncccn1
Isomeric Smiles
N(c1ncccn1)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
10.24588
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9762502
LogD (pH = 7.4)
2.9777396
Log P
2.978371
Molar Refractivity
85.6183
Polarizability
31.449106
Polar Surface Area
66.91
Rotatable Bonds
5
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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