Molecule

ID:70662

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₃
Molecular Mass
97.11848
Exact Mass
97.06399724
Charge
0
InChI
InChI=1S/C4H7N3/c5-3-4-1-2-6-7-4/h1-2H,3,5H2,(H,6,7)
InChIKey
IYSPNYLFKSTATA-UHFFFAOYSA-N
Canonic Smiles
NCc1cc[nH]n1
Isomeric Smiles
NCc1n[nH]cc1
Calculated Properties
JChem
Acid pKa
14.196091
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.1686969
LogD (pH = 7.4)
-1.5408633
Log P
-0.51532984
Molar Refractivity
27.6966
Polarizability
10.499884
Polar Surface Area
54.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
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References
Bioactivity
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