Molecule

ID:80321

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃O₃
Molecular Mass
223.22852
Exact Mass
223.09569129
Charge
0
InChI
InChI=1S/C10H13N3O3/c1-10(2,3)16-9(15)13-8-5-11-7(6-14)4-12-8/h4-6H,1-3H3,(H,12,13,15)
InChIKey
ARENRXTXYPJFQV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ncc(nc1)NC(=O)OC(C)(C)C
Isomeric Smiles
n1c(cnc(c1)C=O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.526432
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.430365
LogD (pH = 7.4)
1.430362
Log P
1.4303651
Molar Refractivity
58.5487
Polarizability
21.618937
Polar Surface Area
81.18
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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