Molecule

ID:114675

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O
Molecular Mass
218.25506
Exact Mass
218.11676109
Charge
0
InChI
InChI=1S/C11H14N4O/c1-8-13-9-4-2-3-5-10(9)15(8)7-6-11(12)14-16/h2-5,16H,6-7H2,1H3,(H2,12,14)
InChIKey
QPUPFXMXRMRPFT-UHFFFAOYSA-N
Canonic Smiles
O/N=C(\CCn1c(C)nc2c1cccc2)/N
Isomeric Smiles
n1(c(nc2c1cccc2)C)CC/C(=N\O)/N
Calculated Properties
JChem
Acid pKa
11.678117
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.43335754
LogD (pH = 7.4)
0.5509048
Log P
0.58094466
Molar Refractivity
60.8559
Polarizability
24.403372
Polar Surface Area
76.43
Rotatable Bonds
3
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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