Molecule

ID:4541

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₃N₃O₅
Molecular Mass
467.55732
Exact Mass
467.24202117
Charge
0
InChI
InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
InChIKey
MACLRJNEKXUAJK-YDLSIGKMSA-N
Canonic Smiles
O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@H](O)C)Cc1ccccc1)C)OCc1ccccc1
Isomeric Smiles
C(c1ccccc1)OC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@H](O)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.287801
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.536154
LogD (pH = 7.4)
2.5361536
Log P
2.536154
Molar Refractivity
127.6316
Polarizability
49.922974
Polar Surface Area
107.97
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.87
LOG S
-4.5
Solubility (Water)
1.49e-02 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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