Molecule

ID:81593

General Information
Structure
MolImage
Molecular Formula
C₇H₇Cl₃N₄O
Molecular Mass
269.51568
Exact Mass
267.9685439
Charge
0
InChI
InChI=1S/C7H7Cl3N4O/c1-14-3-2-4(13-14)11-7(15)12-6(10)5(8)9/h2-3H,1H3,(H2,11,12,13,15)
InChIKey
MOKWNJLGSVFXTC-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccn(n1)C)NC(=C(Cl)Cl)Cl
Isomeric Smiles
N(C(=C(Cl)Cl)Cl)C(=O)Nc1nn(C)cc1
Calculated Properties
JChem
Acid pKa
11.0878725
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.193806
LogD (pH = 7.4)
2.193735
Log P
2.1938183
Molar Refractivity
92.6533
Polarizability
22.355368
Polar Surface Area
58.95
Rotatable Bonds
2
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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