Molecule

ID:44987

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c1-10-4-9-6-2-5(11)3-8-7(6)10/h2-4,11H,1H3
InChIKey
DBOOZEZYJOGVFG-UHFFFAOYSA-N
Canonic Smiles
Oc1cnc2c(c1)ncn2C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)O
Calculated Properties
JChem
Acid pKa
9.896231
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.32900274
LogD (pH = 7.4)
0.32803896
Log P
0.32940438
Molar Refractivity
39.6418
Polarizability
15.460609
Polar Surface Area
50.94
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
No Data Available
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Molecule Details
References
Bioactivity
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