Molecule

ID:117068

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O
Molecular Mass
218.25506
Exact Mass
218.11676109
Charge
0
InChI
InChI=1S/C11H14N4O/c1-12-7-11-14-13-8-15(11)9-3-5-10(16-2)6-4-9/h3-6,8,12H,7H2,1-2H3
InChIKey
SPMITQTZILQCRB-UHFFFAOYSA-N
Canonic Smiles
CNCc1nncn1c1ccc(cc1)OC
Isomeric Smiles
n1(c(nnc1)CNC)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.7530928
LogD (pH = 7.4)
-1.0305532
Log P
-0.5233
Molar Refractivity
73.2608
Polarizability
24.25366
Polar Surface Area
51.97
Rotatable Bonds
4
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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