Molecule

ID:5960

General Information
Structure
Molecular Formula
C₁₁H₁₉N₃O₃
Molecular Mass
241.28686
Exact Mass
241.14264148
Charge
0
InChI
InChI=1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m0/s1
InChIKey
PARUDDGQWSBIIO-QMMMGPOBSA-N
Canonic Smiles
CC([C@@H](c1ocnn1)NC(=O)OC(C)(C)C)C
Isomeric Smiles
c1oc([C@@H](NC(=O)OC(C)(C)C)C(C)C)nn1
Calculated Properties
JChem
Acid pKa
12.905789
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1019772
LogD (pH = 7.4)
1.101976
Log P
1.1019772
Molar Refractivity
63.1465
Polarizability
23.985577
Polar Surface Area
77.25
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.2
LOG S
-2.69
Solubility (Water)
4.90e-01 g/l
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
References
Bioactivity
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