Molecule

ID:6094

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₅N₃O₆
Molecular Mass
401.4977
Exact Mass
401.25258586
Charge
0
InChI
InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
InChIKey
XKRONJXEXGFBRZ-ZNMIVQPWSA-N
Canonic Smiles
CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)CC(C)C)C
Isomeric Smiles
O=C(NO)C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OCC)C)CC(C)C)CC(C)C
Calculated Properties
JChem
Acid pKa
8.899257
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
1.1941366
LogD (pH = 7.4)
1.1808307
Log P
1.1943096
Molar Refractivity
103.235
Polarizability
40.83624
Polar Surface Area
133.83
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.14
LOG S
-3.12
Solubility (Water)
3.02e-01 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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