Molecule

ID:72680

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O₆
Molecular Mass
361.34926
Exact Mass
361.12738534
Charge
0
InChI
InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKey
TWYFGYXQSYOKLK-LREBCSMRSA-N
Canonic Smiles
N1CC2CC(C1)c1c2cc2c(c1)nccn2.O[C@H]([C@H](C(=O)O)O)C(=O)O
Isomeric Smiles
C(=O)([C@@H]([C@H](C(=O)O)O)O)O.C12c3c(C(C1)CNC2)cc1c(c3)nccn1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.27
LogD (pH = 5.5)
-2.19
Log P
1.01
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.73
Polar Surface Area
37.81
Polarizability
22.95
Molar Refractivity
61.30
LOG S
-0.85
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