Molecule

ID:76701

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₇O₅
Molecular Mass
383.31832
Exact Mass
383.09781655
Charge
0
InChI
InChI=1S/C16H13N7O5/c1-2-27-16(26)11-10(23(21-18-11)13-12(17)19-28-20-13)7-22-14(24)8-5-3-4-6-9(8)15(22)25/h3-6H,2,7H2,1H3,(H2,17,19)
InChIKey
ZKFYGSQWMXHPHD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnn(c1CN1C(=O)c2c(C1=O)cccc2)c1nonc1N
Isomeric Smiles
n1c(c(no1)n1c(c(nn1)C(=O)OCC)CN1C(=O)c2ccccc2C1=O)N
Calculated Properties
JChem
Acid pKa
12.604446
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
0.7614856
LogD (pH = 7.4)
0.7614831
Log P
0.76148564
Molar Refractivity
97.5202
Polarizability
33.946156
Polar Surface Area
159.33
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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