Molecule

ID:102688

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₄
Molecular Mass
279.29178
Exact Mass
279.12190604
Charge
0
InChI
InChI=1S/C13H17N3O4/c14-10(6-9-4-2-1-3-5-9)13(20)16-7-11(17)15-8-12(18)19/h1-5,10H,6-8,14H2,(H,15,17)(H,16,20)(H,18,19)/t10-/m0/s1
InChIKey
NAXPHWZXEXNDIW-JTQLQIEISA-N
Canonic Smiles
N[C@H](C(=O)NCC(=O)NCC(=O)O)Cc1ccccc1
Isomeric Smiles
N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4265072
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.3969758
LogD (pH = 7.4)
-3.5536144
Log P
-3.400322
Molar Refractivity
70.7233
Polarizability
27.740286
Polar Surface Area
121.52
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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