Molecule

ID:72677

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇N₃O₆S
Molecular Mass
413.48848
Exact Mass
413.1620566
Charge
0
InChI
InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKey
PORMUFZNYQJOEI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)O.CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)CCN(C)C)CS(=O)(=O)NC.OC(=O)CCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.38
LogD (pH = 5.5)
-2.53
Log P
0.70
Rotatable Bonds
8
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.68
Polar Surface Area
65.20
Polarizability
32.16
Molar Refractivity
82.08
LOG S
-1.75
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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