Molecule

ID:3087

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₂O₅S
Molecular Mass
250.27216
Exact Mass
250.06234256
Charge
0
InChI
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m0/s1
InChIKey
RITKHVBHSGLULN-CRCLSJGQSA-N
Canonic Smiles
SC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9098868
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-5.405266
LogD (pH = 7.4)
-6.9601502
Log P
-3.772327
Molar Refractivity
56.3114
Polarizability
22.505947
Polar Surface Area
129.72
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.53
LOG S
-1.98
Solubility (Water)
2.62e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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