Molecule

ID:51690

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-3-6-4-10-5-7-8(6)11-1-2-12-7/h4-5,11H,1-2H2
InChIKey
DVJWNFFEBFNWIU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cncc2c1NCCO2
Isomeric Smiles
n1cc(c2c(c1)OCCN2)C#N
Calculated Properties
JChem
Acid pKa
19.361885
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3357145
LogD (pH = 7.4)
-0.24605523
Log P
-0.2447485
Molar Refractivity
44.3107
Polarizability
16.054607
Polar Surface Area
57.94
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation