Molecule

ID:2221

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₃O₄
Molecular Mass
271.31284
Exact Mass
271.15320617
Charge
0
InChI
InChI=1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12+/m0/s1
InChIKey
WOCXRZLDLXIZRL-MKPLZMMCSA-N
Canonic Smiles
O=CCN1C(=O)C(=NC1(O)[C@@H]([C@@H](O)C)N)CC(C)C
Isomeric Smiles
CC(C)CC1=NC(O)([C@H](N)[C@H](C)O)N(CC=O)C1=O
Calculated Properties
JChem
Acid pKa
10.083194
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.395914
LogD (pH = 7.4)
-0.8401311
Log P
-0.5440354
Molar Refractivity
68.9443
Polarizability
26.966167
Polar Surface Area
116.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.5
LOG S
-1.75
Solubility (Water)
4.87e+00 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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