Molecule

ID:4874

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₁N₃O₆
Molecular Mass
397.46594
Exact Mass
397.22128573
Charge
0
InChI
InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
InChIKey
XGWSRLSPWIEMLQ-YTFOTSKYSA-N
Canonic Smiles
CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@H](CC)C
Isomeric Smiles
[C@@H]1(O[C@@H]1C(=O)N[C@H](C(=O)N1[C@H](C(=O)OC)CCC1)[C@H](CC)C)C(=O)NCCC
Calculated Properties
JChem
Acid pKa
12.19776
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.30655295
LogD (pH = 7.4)
0.3065468
Log P
0.306553
Molar Refractivity
99.3444
Polarizability
39.482647
Polar Surface Area
117.34
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.76
LOG S
-2.14
Solubility (Water)
2.90e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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