Molecule

ID:1442

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₆O
Molecular Mass
152.11416
Exact Mass
152.04465878
Charge
0
InChI
InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)
InChIKey
LPXQRXLUHJKZIE-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(O)c2c(n1)nn[nH]2
Isomeric Smiles
Nc1nc(O)c2[nH]nnc2n1
Calculated Properties
JChem
Acid pKa
10.769922
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.9364859
LogD (pH = 7.4)
-0.93666565
Log P
-0.9364836
Molar Refractivity
40.1688
Polarizability
12.935373
Polar Surface Area
110.7
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.87
LOG S
-1.43
Solubility (Water)
5.67e+00 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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