Molecule

ID:115643

General Information
Structure
Molecular Formula
C₁₂H₁₄N₄O₃
Molecular Mass
262.26456
Exact Mass
262.10659033
Charge
0
InChI
InChI=1S/C12H14N4O3/c13-11-10-7(8-2-1-5-19-8)6-9(18)14-12(10)16(15-11)3-4-17/h1-2,5,7,17H,3-4,6H2,(H2,13,15)(H,14,18)
InChIKey
KBZXIGZSPKHDFD-UHFFFAOYSA-N
Canonic Smiles
OCCn1nc(c2c1NC(=O)CC2c1ccco1)N
Isomeric Smiles
c12c(c(nn1CCO)N)C(c1occc1)CC(=O)N2
Calculated Properties
JChem
Acid pKa
13.075152
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.49011508
LogD (pH = 7.4)
-0.48771608
Log P
-0.48768455
Molar Refractivity
80.7603
Polarizability
25.045717
Polar Surface Area
106.31
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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