Molecule

ID:4334

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₂O₁₁PS
Molecular Mass
416.298241
Exact Mass
416.029067
Charge
0
InChI
InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1
InChIKey
UVAAUIDYGIWLMB-HGNFPZBQSA-N
Canonic Smiles
CC(=O)O[C@@H]1[C@H](N)[C@H](OP(=O)(O)O)[C@@]2(O[C@H]1[C@@](O)(SC2)C(=O)N)C(=O)O
Isomeric Smiles
CC(=O)O[C@@H]1[C@H](N)[C@H](OP(=O)(O)O)[C@]2(CS[C@](O)([C@@H]1O2)C(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
0.85314023
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-6.371804
LogD (pH = 7.4)
-8.75602
Log P
-3.8289819
Molar Refractivity
80.5767
Polarizability
33.565437
Polar Surface Area
228.93
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.5
LOG S
-1.05
Solubility (Water)
3.75e+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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