Molecule

ID:82152

General Information
Structure
Molecular Formula
C₁₆H₁₆Cl₃N₃O₂
Molecular Mass
388.67614
Exact Mass
387.03080981
Charge
0
InChI
InChI=1S/C16H16Cl3N3O2/c1-10(2)13-20-9-8-12(21-13)24-15(16(17,18)19)22-14(23)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,22,23)
InChIKey
QLJSEOCOMGOYDP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NC(C(Cl)(Cl)Cl)Oc1ccnc(n1)C(C)C
Isomeric Smiles
n1c(ccnc1C(C)C)OC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
14.57747
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.8640876
LogD (pH = 7.4)
4.868113
Log P
4.8681645
Molar Refractivity
96.081
Polarizability
36.413292
Polar Surface Area
64.11
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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