Molecule

ID:81406

General Information
Structure
MolImage
Molecular Formula
C₃H₅N₃O
Molecular Mass
99.0913
Exact Mass
99.0432618
Charge
0
InChI
InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)
InChIKey
HPHBOJANXDKUQD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CC#N
Isomeric Smiles
N#CCC(=O)NN
Calculated Properties
JChem
Acid pKa
6.483135
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4930382
LogD (pH = 7.4)
-2.0969512
Log P
-1.3765867
Molar Refractivity
24.2734
Polarizability
8.826688
Polar Surface Area
78.91
Rotatable Bonds
1
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