Molecule

ID:2260

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₃N₃O₅
Molecular Mass
301.33882
Exact Mass
301.16377085
Charge
0
InChI
InChI=1S/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9-,10+,11+/m1/s1
InChIKey
BULFTXGJKXVMER-ZNSHCXBVSA-N
Canonic Smiles
CCN(C(=O)[C@H]1O[C@H](C[C@H]([C@@H]1NC(=O)C)N)C(=O)O)CC
Isomeric Smiles
CCN(CC)C(=O)[C@H]1O[C@H](C[C@@H](N)[C@@H]1NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6343741
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.1759744
LogD (pH = 7.4)
-4.1791043
Log P
-4.1728697
Molar Refractivity
73.3653
Polarizability
29.234056
Polar Surface Area
121.96
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.93
LOG S
-0.86
Solubility (Water)
4.13e+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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