Molecule

ID:81733

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₄
Molecular Mass
267.28108
Exact Mass
267.12190604
Charge
0
InChI
InChI=1S/C12H17N3O4/c1-4-18-11(16)9(12(17)19-5-2)8-13-10-6-7-14-15(10)3/h6-8,13H,4-5H2,1-3H3
InChIKey
AZJHGCZMCJWWTQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=CNc1ccnn1C)C(=O)OCC
Isomeric Smiles
n1(c(ccn1)NC=C(C(=O)OCC)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
10.763221
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9529409
LogD (pH = 7.4)
0.95311826
Log P
0.95330155
Molar Refractivity
80.526
Polarizability
26.143267
Polar Surface Area
82.45
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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