Molecule

ID:87294

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃O₄
Molecular Mass
241.2438
Exact Mass
241.10625598
Charge
0
InChI
InChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)12-5-7-11-4-6(13-7)8(14)15/h4H,5H2,1-3H3,(H,11,13)(H,12,16)(H,14,15)
InChIKey
BTQYGWFZYNSARA-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1ncc([nH]1)C(=O)O
Isomeric Smiles
[nH]1c(cnc1CNC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.0686154
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.2192801
LogD (pH = 7.4)
-2.13419
Log P
-1.1730065
Molar Refractivity
58.8199
Polarizability
22.575289
Polar Surface Area
104.31
Rotatable Bonds
5
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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