Molecule

ID:1064

General Information
Structure
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Molecular Formula
C₁₂H₂₁N₃O₅S₃
Molecular Mass
383.50724
Exact Mass
383.06433379
Charge
0
InChI
InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
InChIKey
HCRKCZRJWPKOAR-JTQLQIEISA-N
Canonic Smiles
COCCCN1C[C@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
Isomeric Smiles
S1(=O)(=O)N(C[C@H](NCC)c2c1sc(S(=O)(=O)N)c2)CCCOC
Calculated Properties
JChem
Acid pKa
8.194564
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.7519147
LogD (pH = 7.4)
-0.5946276
Log P
-0.67452025
Molar Refractivity
87.1995
Polarizability
36.01203
Polar Surface Area
118.8
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.65
LOG S
-2.73
Solubility (Water)
7.13e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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