Molecule

ID:2568

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₁N₃O₆
Molecular Mass
385.45524
Exact Mass
385.22128573
Charge
0
InChI
InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
InChIKey
UDNIFTKCMDIXFC-ABHRYQDASA-N
Canonic Smiles
CCCNC(=O)[C@H](CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](CC)C)O
Isomeric Smiles
CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.8624995
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.9277458
LogD (pH = 7.4)
-3.518451
Log P
-0.28588617
Molar Refractivity
96.7472
Polarizability
38.057774
Polar Surface Area
136.04
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.09
LOG S
-1.67
Solubility (Water)
8.23e+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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