Molecule
ID:81807
General Information
Molecular Formula
C₁₈H₁₃ClN₄O₄
Molecular Mass
384.77322
Exact Mass
384.0625326
Charge
0
InChI
InChI=1S/C18H13ClN4O4/c1-8-12-13(19)11(7-20-16(12)23(2)22-8)17(26)21-18(27)14(24)9-5-3-4-6-10(9)15(18)25/h3-7,27H,1-2H3,(H,21,26)
InChIKey
MAMUPOFKZJRZSY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cnc2c(c1Cl)c(C)nn2C)NC1(O)C(=O)c2c(C1=O)cccc2
Isomeric Smiles
N(C1(C(=O)c2c(cccc2)C1=O)O)C(=O)c1cnc2c(c1Cl)c(nn2C)C
Calculated Properties
JChem
Acid pKa
9.676551
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.349394
LogD (pH = 7.4)
1.347253
Log P
1.3495433
Molar Refractivity
107.6395
Polarizability
36.57255
Polar Surface Area
114.18
Rotatable Bonds
2
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
No Data Available
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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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