Molecule

ID:3515

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₃O₅S₃
Molecular Mass
369.48066
Exact Mass
369.04868372
Charge
0
InChI
InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m1/s1
InChIKey
XACIEZJJSXJZMD-SECBINFHSA-N
Canonic Smiles
COCCN1C[C@@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
Isomeric Smiles
CCN[C@@H]1CN(CCOC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.194
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.8115954
LogD (pH = 7.4)
-0.6546005
Log P
-0.7343978
Molar Refractivity
82.3341
Polarizability
34.19327
Polar Surface Area
118.8
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.8
LOG S
-2.53
Solubility (Water)
1.10e+00 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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