Molecule

ID:31506

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O
Molecular Mass
191.18996
Exact Mass
191.08070993
Charge
0
InChI
InChI=1S/C8H9N5O/c1-14-8-4-6(9)2-3-7(8)13-5-10-11-12-13/h2-5H,9H2,1H3
InChIKey
TUPYLXVIGMMVPZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1n1cnnn1
Isomeric Smiles
n1(nnnc1)c1c(cc(cc1)N)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.009970069
LogD (pH = 7.4)
0.023892479
Log P
0.024072934
Molar Refractivity
54.1565
Polarizability
19.335016
Polar Surface Area
78.85
Rotatable Bonds
2
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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