Molecule

ID:44456

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₅N₃O₇
Molecular Mass
441.5185
Exact Mass
441.24750048
Charge
0
InChI
InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1
InChIKey
CZRQXSDBMCMPNJ-ZUIPZQNBSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1.O.O
Isomeric Smiles
N1(C(=O)[C@@H](N[C@H](C(=O)O)CCc2ccccc2)CCCCN)[C@H](C(=O)O)CCC1.O.O
Calculated Properties
JChem
Acid pKa
3.1725657
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.1054642
LogD (pH = 7.4)
-3.1834292
Log P
-3.1026032
Molar Refractivity
107.3691
Polarizability
42.540714
Polar Surface Area
132.96
Rotatable Bonds
12
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