Molecule

ID:2702

General Information
Structure
Molecular Formula
C₆H₆N₄O₂
Molecular Mass
166.13744
Exact Mass
166.04907545
Charge
0
InChI
InChI=1S/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)
InChIKey
NEKSCFHMQPOHBF-UHFFFAOYSA-N
Canonic Smiles
Cc1oc2c(n1)c(=O)[nH]c(n2)N
Isomeric Smiles
Cc1nc2c(o1)nc(N)[nH]c2=O
Calculated Properties
JChem
Acid pKa
9.805048
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9628603
LogD (pH = 7.4)
-0.96435165
Log P
-0.9628409
Molar Refractivity
40.2201
Polarizability
14.088002
Polar Surface Area
93.51
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.49
LOG S
-1.33
Solubility (Water)
7.71e+00 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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