Molecule

ID:3941

General Information
Structure
Molecular Formula
C₁₇H₂₂IN₃O₆S
Molecular Mass
523.34255
Exact Mass
523.02740444
Charge
0
InChI
InChI=1S/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1
InChIKey
AHWSFXKKIDTZBI-QWHCGFSZSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)NCC(=O)O)CSCc1cccc(c1)I)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CSCc1cccc(I)c1)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8071083
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.7088509
LogD (pH = 7.4)
-5.1849685
Log P
-1.9579995
Molar Refractivity
111.7902
Polarizability
44.02484
Polar Surface Area
158.82
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.35
LOG S
-4.24
Solubility (Water)
3.00e-02 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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