Molecule

ID:76044

General Information
Structure
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c1-14-11(5-6-13-14)9-3-2-4-10(7-9)12-8-15/h2-7H,1H3
InChIKey
ZFRFBJVFEQIMLM-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc(c1)c1ccnn1C
Isomeric Smiles
N(=C=O)c1cc(ccc1)c1ccnn1C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8777738
LogD (pH = 7.4)
1.8778865
Log P
1.877888
Molar Refractivity
69.0471
Polarizability
22.145529
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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