Molecule

ID:116638

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅O
Molecular Mass
241.24864
Exact Mass
241.09636
Charge
0
InChI
InChI=1S/C12H11N5O/c1-7-3-8(2)5-9(4-7)17-11-10(15-16-17)12(18)14-6-13-11/h3-6H,1-2H3,(H,13,14,18)
InChIKey
CDNMAMWIACYRBZ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)cc(c1)n1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12n(nnc1c(=O)[nH]cn2)c1cc(cc(c1)C)C
Calculated Properties
JChem
Acid pKa
8.540523
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9313183
LogD (pH = 7.4)
1.9048983
Log P
1.9316685
Molar Refractivity
68.5818
Polarizability
24.7382
Polar Surface Area
72.17
Rotatable Bonds
1
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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