Molecule

ID:53314

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O
Molecular Mass
218.25506
Exact Mass
218.11676109
Charge
0
InChI
InChI=1S/C11H14N4O/c1-16-10-4-2-9(3-5-10)7-15-11(6-12)13-8-14-15/h2-5,8H,6-7,12H2,1H3
InChIKey
NYEZJNZKVYUJRV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cn1ncnc1CN
Isomeric Smiles
n1(c(ncn1)CN)Cc1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8690606
LogD (pH = 7.4)
-0.17471823
Log P
0.48032296
Molar Refractivity
73.0117
Polarizability
23.49057
Polar Surface Area
65.96
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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