Molecule

ID:102824

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅NO₆S
Molecular Mass
443.5127
Exact Mass
443.14025853
Charge
0
InChI
InChI=1S/C16H17NO3.C7H8O3S/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15,18H,10-11,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
InChIKey
PJGVHBLZZQDFFM-RSAXXLAASA-N
Canonic Smiles
O=C([C@H](Cc1ccc(cc1)O)N)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.505285
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1525716
LogD (pH = 7.4)
2.4984953
Log P
2.6444168
Molar Refractivity
76.4789
Polarizability
30.178
Polar Surface Area
72.55
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation