Molecule

ID:3128

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₆S₂
Molecular Mass
398.45392
Exact Mass
398.06062831
Charge
0
InChI
InChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1
InChIKey
UUWFGEKEQSCSMB-IAQYHMDHSA-N
Canonic Smiles
COC(=O)CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C=O)C(=O)O
Isomeric Smiles
S1CC(=C(C(=O)O)N[C@H]1[C@@H](C=O)NC(=O)Cc1cccs1)CC(=O)OC
Calculated Properties
JChem
Acid pKa
3.7631059
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.603602
LogD (pH = 7.4)
-3.1447108
Log P
0.13423537
Molar Refractivity
96.0557
Polarizability
37.08457
Polar Surface Area
121.8
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.77
LOG S
-4.16
Solubility (Water)
2.79e-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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