Molecule

ID:10537

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O
Molecular Mass
230.26576
Exact Mass
230.11676109
Charge
0
InChI
InChI=1S/C12H14N4O/c1-5-13-6-2-9(1)11-15-12(17-16-11)10-3-7-14-8-4-10/h1-2,5-6,10,14H,3-4,7-8H2
InChIKey
OAAGDVLVOKMRCQ-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)c1onc(n1)c1ccncc1
Isomeric Smiles
o1c(nc(n1)c1ccncc1)C1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1751769
LogD (pH = 7.4)
-1.1618845
Log P
1.1394417
Molar Refractivity
74.8006
Polarizability
24.746044
Polar Surface Area
63.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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