Molecule

ID:4643

General Information
Structure
Molecular Formula
C₁₅H₁₄N₄O₆
Molecular Mass
346.29486
Exact Mass
346.09133419
Charge
0
InChI
InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
InChIKey
XHDKIDMFBWLHAX-GONBZBRSSA-N
Canonic Smiles
O=c1cc(/C=N/OCCO/N=C/c2ccc(cc2)C(=O)O)[nH]c(=O)[nH]1
Isomeric Smiles
c1(cc(=O)[nH]c(=O)[nH]1)/C=N/OCCO/N=C/c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.9759986
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-1.0204052
LogD (pH = 7.4)
-2.6416512
Log P
0.18059057
Molar Refractivity
86.8864
Polarizability
31.86224
Polar Surface Area
138.68
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.84
LOG S
-3.52
Solubility (Water)
1.05e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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