Molecule

ID:75907

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃O
Molecular Mass
197.19278
Exact Mass
197.05891186
Charge
0
InChI
InChI=1S/C11H7N3O/c15-8-14-10-4-1-3-9(7-10)11-12-5-2-6-13-11/h1-7H
InChIKey
VGMYIDBUDGAIPE-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc(c1)c1ncccn1
Isomeric Smiles
n1c(nccc1)c1cc(ccc1)N=C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2199323
LogD (pH = 7.4)
2.2199945
Log P
2.2199955
Molar Refractivity
67.2054
Polarizability
21.118666
Polar Surface Area
55.21
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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