Molecule
ID:80131
General Information
Molecular Formula
C₁₅H₁₁Cl₃N₃OP
Molecular Mass
386.600101
Exact Mass
384.97053166
Charge
0
InChI
InChI=1S/C15H11Cl3N3OP/c16-15(17,18)14-19-13(11-7-3-1-4-8-11)20-23(22,21-14)12-9-5-2-6-10-12/h1-10H,(H,19,20,21,22)
InChIKey
YTGCAMBCULODCS-UHFFFAOYSA-N
Canonic Smiles
ClC(C1=NC(=NP(=O)(N1)c1ccccc1)c1ccccc1)(Cl)Cl
Isomeric Smiles
P1(=O)(c2ccccc2)N=C(c2ccccc2)N=C(N1)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
9.242671
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.713127
LogD (pH = 7.4)
4.7074547
Log P
4.7132
Molar Refractivity
94.6483
Polarizability
36.14792
Polar Surface Area
53.82
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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