Molecule

ID:102496

General Information
Structure
Molecular Formula
C₁₃H₁₅N₃O₃
Molecular Mass
261.2765
Exact Mass
261.11134136
Charge
0
InChI
InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKey
AJHCSUXXECOXOY-NSHDSACASA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
Isomeric Smiles
NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.816128
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.1960578
LogD (pH = 7.4)
-2.256272
Log P
-2.1930501
Molar Refractivity
69.0063
Polarizability
27.980402
Polar Surface Area
108.21
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation