Molecule

ID:72072

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₃
Molecular Mass
264.28044
Exact Mass
264.12224039
Charge
0
InChI
InChI=1S/C12H16N4O3/c1-7(2)9-6-8(15-16(9)3)12-14-13-10(19-12)4-5-11(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKey
MTGGWCQDDIXFTO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nnc(o1)c1nn(c(c1)C(C)C)C
Isomeric Smiles
c1(c2nnc(o2)CCC(=O)O)nn(c(c1)C(C)C)C
Calculated Properties
JChem
Acid pKa
4.0559406
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.62776464
LogD (pH = 7.4)
-2.2979972
Log P
0.8281502
Molar Refractivity
90.0959
Polarizability
25.869154
Polar Surface Area
94.04
Rotatable Bonds
5
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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