Molecule

ID:132039

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O₅S
Molecular Mass
328.384
Exact Mass
328.10929275
Charge
0
InChI
InChI=1S/C14H20N2O5S/c1-7(18)16-11-13(20)12(19)10(6-17)21-14(11)22-9-4-2-8(15)3-5-9/h2-5,10-14,17,19-20H,6,15H2,1H3,(H,16,18)
InChIKey
ANBWXTIHKUPBBK-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Sc2ccc(cc2)N)C(C(C1O)O)NC(=O)C
Isomeric Smiles
CC(=O)NC1C(C(C(OC1Sc1ccc(cc1)N)CO)O)O
Calculated Properties
JChem
Acid pKa
12.570861
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.3334686
LogD (pH = 7.4)
-1.3177067
Log P
-1.3174992
Molar Refractivity
82.5217
Polarizability
32.369766
Polar Surface Area
125.04
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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