Molecule

ID:2895

General Information
Structure
Molecular Formula
C₇H₇N₅O₂
Molecular Mass
193.16278
Exact Mass
193.05997449
Charge
0
InChI
InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)
InChIKey
XGWIBNWDLMIPNF-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc2c(n1)c(=O)[nH]c(n2)N
Isomeric Smiles
Nc1nc2ncc(CO)nc2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
9.988796
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.6438854
LogD (pH = 7.4)
-1.6448423
Log P
-1.6438532
Molar Refractivity
48.1101
Polarizability
16.97564
Polar Surface Area
113.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.11
LOG S
-2.03
Solubility (Water)
1.80e+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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