Molecule

ID:74102

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c1-6-5-7-8(11-10-6)3-2-4-9(7)12-13/h5,13H,2-4H2,1H3
InChIKey
RQJCYFSGBHQJEV-UHFFFAOYSA-N
Canonic Smiles
O/N=C\1/CCCc2c1cc(C)nn2
Isomeric Smiles
n1nc2c(cc1C)/C(=N\O)/CCC2
Calculated Properties
JChem
Acid pKa
9.53103
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.09782811
LogD (pH = 7.4)
0.09525337
Log P
0.09844821
Molar Refractivity
50.0225
Polarizability
18.29163
Polar Surface Area
58.37
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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