Molecule

ID:103031

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇NO₇S
Molecular Mass
485.54938
Exact Mass
485.15082321
Charge
0
InChI
InChI=1S/C18H19NO4.C7H8O3S/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
InChIKey
HLMUYZYLPUHSNV-NTISSMGPSA-N
Canonic Smiles
O=C(C[C@@H](C(=O)OCc1ccccc1)N)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5112077
LogD (pH = 7.4)
2.4721866
Log P
2.5202112
Molar Refractivity
85.2961
Polarizability
34.018562
Polar Surface Area
78.62
Rotatable Bonds
10
Lipinski's Rule of Five
true
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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