Molecule

ID:63560

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₃O
Molecular Mass
113.11788
Exact Mass
113.05891186
Charge
0
InChI
InChI=1S/C4H7N3O/c1-8-4-2-3(5)6-7-4/h2H,1H3,(H3,5,6,7)
InChIKey
DSFUCCQCXNNWLA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(n[nH]1)N
Isomeric Smiles
c1c(N)n[nH]c1OC
Calculated Properties
JChem
Acid pKa
13.323082
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.037222326
LogD (pH = 7.4)
-0.025569988
Log P
-0.025418874
Molar Refractivity
30.4758
Polarizability
10.834861
Polar Surface Area
63.93
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
References
Bioactivity
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