Molecule

ID:67082

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c1-13-7-4-2-3-6-5-11-9(10)12-8(6)7/h2-5H,1H3,(H2,10,11,12)
InChIKey
HZZMAAQLRLRCAG-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1nc(N)nc2
Isomeric Smiles
n1c(ncc2cccc(c12)OC)N
Calculated Properties
JChem
Acid pKa
17.565807
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1145312
LogD (pH = 7.4)
1.117217
Log P
1.1172514
Molar Refractivity
49.9101
Polarizability
19.71247
Polar Surface Area
61.03
Rotatable Bonds
1
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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