Molecule

ID:4253

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇N₃O₈S
Molecular Mass
339.32228
Exact Mass
339.07363552
Charge
0
InChI
InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1
InChIKey
DMAPAHUEYHXRFI-WDSKDSINSA-N
Canonic Smiles
O=C(N[C@H](C(=O)NCC(=O)O)C[S@@](=O)O)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
-0.21721537
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-10.680786
LogD (pH = 7.4)
-12.266221
Log P
-5.0858192
Molar Refractivity
69.8834
Polarizability
28.67072
Polar Surface Area
196.12
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.13
LOG S
-1.32
Solubility (Water)
1.63e+01 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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