Molecule

ID:101110

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c1-9-11(12-8-15)7-13-14(9)10-5-3-2-4-6-10/h2-7H,1H3
InChIKey
IIFVDOYRTLEGHQ-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cnn(c1C)c1ccccc1
Isomeric Smiles
n1(ncc(c1C)N=C=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1681724
LogD (pH = 7.4)
2.1681812
Log P
2.1681812
Molar Refractivity
58.6414
Polarizability
21.477985
Polar Surface Area
47.25
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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