Molecule

ID:61001

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O
Molecular Mass
230.26576
Exact Mass
230.11676109
Charge
0
InChI
InChI=1S/C12H14N4O/c13-10-8-11(17)16-12(15-10)14-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16,17)
InChIKey
BXNBGTPJZNRMCL-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(=O)[nH]c(n1)NCCc1ccccc1
Isomeric Smiles
n1c([nH]c(=O)cc1N)NCCc1ccccc1
Calculated Properties
JChem
Acid pKa
11.313935
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.71960646
LogD (pH = 7.4)
0.998983
Log P
1.0040816
Molar Refractivity
75.2267
Polarizability
24.540379
Polar Surface Area
79.51
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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