Molecule

ID:1918

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₃
Molecular Mass
275.34284
Exact Mass
275.15214354
Charge
0
InChI
InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKey
ZTVIKZXZYLEVOL-CBBWQLFWSA-N
Canonic Smiles
O[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
Isomeric Smiles
[C@H]12C[C@@H](C[C@H](CC1)N2C)OC(=O)[C@@H](c1ccccc1)O
Calculated Properties
JChem
Acid pKa
11.992152
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.757473
LogD (pH = 7.4)
-0.38312137
Log P
1.5938674
Molar Refractivity
75.8054
Polarizability
30.19051
Polar Surface Area
49.77
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.91
LOG S
-1.69
Solubility (Water)
5.57e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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