Molecule

ID:18372

General Information
Structure
Molecular Formula
C₁₂H₁₄N₄O
Molecular Mass
230.26576
Exact Mass
230.11676109
Charge
0
InChI
InChI=1S/C12H14N4O/c1-2-16-7-6-11(15-16)12(17)14-10-5-3-4-9(13)8-10/h3-8H,2,13H2,1H3,(H,14,17)
InChIKey
QIWMQPXHZCKANY-UHFFFAOYSA-N
Canonic Smiles
CCn1ccc(n1)C(=O)Nc1cccc(c1)N
Isomeric Smiles
c1(nn(cc1)CC)C(=O)Nc1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
11.73426
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3988682
LogD (pH = 7.4)
1.4066037
Log P
1.406723
Molar Refractivity
79.5719
Polarizability
24.503199
Polar Surface Area
72.94
Rotatable Bonds
3
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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