Molecule

ID:1879

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₅O₂
Molecular Mass
195.17866
Exact Mass
195.07562455
Charge
0
InChI
InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
InChIKey
CQQNNQTXUGLUEV-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2NCC(=Nc2c(=O)[nH]1)CO
Isomeric Smiles
Nc1nc2c(N=C(CO)CN2)c(=O)[nH]1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.89
LogD (pH = 5.5)
-1.89
Log P
-1.89
Rotatable Bonds
1
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
9.37
Polar Surface Area
112.10
Polarizability
18.41
Molar Refractivity
57.86
LOG S
-1.45
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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