Molecule

ID:81397

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁ClN₄O₄
Molecular Mass
358.73594
Exact Mass
358.04688253
Charge
0
InChI
InChI=1S/C16H11ClN4O4/c17-13-6-5-12(7-14(13)21(23)24)20-16(22)19-11-3-1-10(2-4-11)15-8-18-9-25-15/h1-9H,(H2,19,20,22)
InChIKey
VSOXXAAXJFLIHC-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)Nc1ccc(cc1)c1cnco1
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)NC(=O)Nc1ccc(cc1)c1cnco1)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.185084
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1717947
LogD (pH = 7.4)
3.171734
Log P
3.1718018
Molar Refractivity
93.9054
Polarizability
34.834774
Polar Surface Area
112.98
Rotatable Bonds
4
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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