Molecule

ID:92804

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₄N₄O₅S₃
Molecular Mass
494.69206
Exact Mass
494.16913321
Charge
0
InChI
InChI=1S/C19H34N4O5S3/c1-31(27,28)30-12-11-21-17(25)8-3-2-6-10-20-16(24)9-5-4-7-15-18-14(13-29-15)22-19(26)23-18/h14-15,18H,2-13H2,1H3,(H,20,24)(H,21,25)(H2,22,23,26)/t14-,15-,18-/m0/s1
InChIKey
PXMZUZLKVZKKHK-MPGHIAIKSA-N
Canonic Smiles
O=C(NCCCCCC(=O)NCCSS(=O)(=O)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
N1C(=O)N[C@@H]2[C@H]1[C@@H](SC2)CCCCC(=O)NCCCCCC(=O)NCCSS(=O)(=O)C
Calculated Properties
JChem
Acid pKa
13.483324
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.4420124
LogD (pH = 7.4)
-0.4420104
Log P
-0.44201005
Molar Refractivity
123.8838
Polarizability
49.51814
Polar Surface Area
133.47
Rotatable Bonds
15
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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