Molecule

ID:50365

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O
Molecular Mass
151.16586
Exact Mass
151.07456192
Charge
0
InChI
InChI=1S/C7H9N3O/c1-4-9-6-3-8-2-5(6)7(11)10-4/h8H,2-3H2,1H3,(H,9,10,11)
InChIKey
RFQURUYEKTZMMR-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(O)c2c(n1)CNC2
Isomeric Smiles
n1c(c2c(nc1C)CNC2)O
Calculated Properties
JChem
Acid pKa
11.876754
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.243641
LogD (pH = 7.4)
-0.48915297
Log P
0.3423706
Molar Refractivity
40.9215
Polarizability
15.401317
Polar Surface Area
58.04
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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