Molecule

ID:32555

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₄
Molecular Mass
281.30766
Exact Mass
281.1375561
Charge
0
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(17)15-6-9-5-14-8-11(19-4)10(9)7-16-18/h5,7-8,18H,6H2,1-4H3,(H,15,17)/b16-7-
InChIKey
IAGMVZRWLBZLLK-APSNUPSMSA-N
Canonic Smiles
O/N=C\c1c(cncc1OC)CNC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1/C=N\O)CNC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
8.871553
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9300026
LogD (pH = 7.4)
0.9232645
Log P
0.9377501
Molar Refractivity
74.1164
Polarizability
28.208916
Polar Surface Area
93.04
Rotatable Bonds
6
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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