Molecule

ID:28488

General Information
Structure
Molecular Formula
C₁₁H₁₄N₄O₃
Molecular Mass
250.25386
Exact Mass
250.10659033
Charge
0
InChI
InChI=1S/C11H14N4O3/c1-15-10(16)6-4-8(17-2)9(18-3)5-7(6)13-11(15)14-12/h4-5H,12H2,1-3H3,(H,13,14)
InChIKey
TZSFBXBXSAPOSI-UHFFFAOYSA-N
Canonic Smiles
COc1cc2nc(NN)n(c(=O)c2cc1OC)C
Isomeric Smiles
n1(c(=O)c2c(nc1NN)cc(c(c2)OC)OC)C
Calculated Properties
JChem
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.04105124
LogD (pH = 7.4)
0.17187423
Log P
0.17375281
Molar Refractivity
78.9887
Polarizability
24.491209
Polar Surface Area
89.18
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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