Molecule

ID:136176

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
205.21783484
Exact Mass
205.09323247
Charge
0
InChI
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i11+1
InChIKey
QIVBCDIJIAJPQS-KYURPWGOSA-N
Canonic Smiles
O[13C](=O)[C@H](Cc1c[nH]c2c1cccc2)N
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)C[C@@H]([13C](=O)O)N
Calculated Properties
JChem
Acid pKa
2.5439286
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.0856168
LogD (pH = 7.4)
-1.0892947
Log P
-1.085457
Molar Refractivity
56.2028
Polarizability
23.092001
Polar Surface Area
79.11
Rotatable Bonds
3
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