Molecule

ID:121117

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O
Molecular Mass
191.18996
Exact Mass
191.08070993
Charge
0
InChI
InChI=1S/C8H9N5O/c1-14-6-2-3-8(7(9)4-6)13-5-10-11-12-13/h2-5H,9H2,1H3
InChIKey
XIRTVSDJTGYPDJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)N)n1cnnn1
Isomeric Smiles
n1(nnnc1)c1c(cc(cc1)OC)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.022902431
LogD (pH = 7.4)
0.024058178
Log P
0.024072934
Molar Refractivity
54.1565
Polarizability
19.332367
Polar Surface Area
78.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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