Molecule

ID:3951

General Information
Structure
Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
InChI
InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
InChIKey
FFYPRJYSJODFFD-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2cc[nH]c2c(=O)[nH]1
Isomeric Smiles
Nc1nc2cc[nH]c2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
11.182469
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.92188877
LogD (pH = 7.4)
-0.5100002
Log P
-0.5030531
Molar Refractivity
40.825
Polarizability
13.9076395
Polar Surface Area
83.27
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.97
LOG S
-1.07
Solubility (Water)
1.28e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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