Molecule

ID:63966

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c1-3-7-8(11(16)17-4-2)5-14-9(7)10(15)12-6-13-14/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKey
ZCJUMISNPKORHP-UHFFFAOYSA-N
Canonic Smiles
CCc1c(cn2c1c(O)ncn2)C(=O)OCC
Isomeric Smiles
c1(c2c(c(cn2ncn1)C(=O)OCC)CC)O
Calculated Properties
JChem
Acid pKa
12.778704
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4065123
LogD (pH = 7.4)
2.4065104
Log P
2.4065123
Molar Refractivity
73.5096
Polarizability
23.590525
Polar Surface Area
76.72
Rotatable Bonds
4
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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