Molecule

ID:3914

General Information
Structure
Molecular Formula
C₁₉H₃₅N₃O₅
Molecular Mass
385.4983
Exact Mass
385.25767124
Charge
0
InChI
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
InChIKey
XJLATMLVMSFZBN-VYDXJSESSA-N
Canonic Smiles
CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO
Isomeric Smiles
C(C(=O)NO)[C@H](C(=O)N[C@@H](C(C)C)C(=O)N1[C@@H](CCC1)CO)CCCCC
Calculated Properties
JChem
Acid pKa
8.899384
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.879329
LogD (pH = 7.4)
0.8660266
Log P
0.8795019
Molar Refractivity
101.5144
Polarizability
39.930626
Polar Surface Area
118.97
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.33
LOG S
-2.1
Solubility (Water)
3.03e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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