Molecule

ID:114503

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O
Molecular Mass
230.26576
Exact Mass
230.11676109
Charge
0
InChI
InChI=1S/C12H14N4O/c13-6-1-9-16-12(17)3-2-11(15-16)10-4-7-14-8-5-10/h2-5,7-8H,1,6,9,13H2
InChIKey
PICJQFQBRSLFIK-UHFFFAOYSA-N
Canonic Smiles
NCCCn1nc(ccc1=O)c1ccncc1
Isomeric Smiles
n1n(c(=O)ccc1c1ccncc1)CCCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.3963044
LogD (pH = 7.4)
-2.6537595
Log P
-0.37113786
Molar Refractivity
66.2584
Polarizability
24.7998
Polar Surface Area
71.58
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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