Molecule

ID:106388

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₃
Molecular Mass
303.35624
Exact Mass
303.15829155
Charge
0
InChI
InChI=1S/C16H21N3O3/c1-10-8-15(20)22-14-9-11(5-6-12(10)14)19-16(21)13(18)4-2-3-7-17/h5-6,8-9,13H,2-4,7,17-18H2,1H3,(H,19,21)/t13-/m0/s1
InChIKey
ZLBMFVYCTXDWPT-ZDUSSCGKSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(NC(=O)[C@@H](N)CCCCN)c2
Calculated Properties
JChem
Acid pKa
13.04815
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-4.778137
LogD (pH = 7.4)
-2.7007506
Log P
0.8331983
Molar Refractivity
85.8594
Polarizability
32.83869
Polar Surface Area
107.44
Rotatable Bonds
6
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