Molecule

ID:40015

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅O
Molecular Mass
241.24864
Exact Mass
241.09636
Charge
0
InChI
InChI=1S/C12H11N5O/c1-18-9-4-2-8(3-5-9)10-6-7-14-12-15-11(13)16-17(10)12/h2-7H,1H3,(H2,13,16)
InChIKey
LFNANGNCPMAQIT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccnc2n1nc(n2)N
Isomeric Smiles
n12c(nc(n1)N)nccc2c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.832407
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4719429
LogD (pH = 7.4)
1.4719676
Log P
1.4719679
Molar Refractivity
79.7282
Polarizability
26.104118
Polar Surface Area
78.33
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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