Molecule

ID:5180

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₇N₃O₅
Molecular Mass
437.48828
Exact Mass
437.19507098
Charge
0
InChI
InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1
InChIKey
FQYBTYFKOHPWQT-VGSWGCGISA-N
Canonic Smiles
ONC(=O)[C@H]([C@H](O)C)NC(=O)c1ccc(cc1)C#Cc1ccc(cc1)CN1CCOCC1
Isomeric Smiles
C(c1ccc(C#Cc2ccc(C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)cc2)cc1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
8.705012
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.12781388
LogD (pH = 7.4)
1.3681078
Log P
1.3892574
Molar Refractivity
115.6147
Polarizability
45.848793
Polar Surface Area
111.13
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.53
LOG S
-4.44
Solubility (Water)
1.59e-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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