Molecule

ID:76010

General Information
Structure
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c1-14-7-6-11(13-14)9-2-4-10(5-3-9)12-8-15/h2-7H,1H3
InChIKey
ZKEJKACUGXVHKW-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(cc1)c1ccn(n1)C
Isomeric Smiles
N(=C=O)c1ccc(cc1)c1nn(cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3436165
LogD (pH = 7.4)
2.3437357
Log P
2.3437371
Molar Refractivity
68.7976
Polarizability
22.15221
Polar Surface Area
47.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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