Molecule

ID:3019

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃IN₄O₈S
Molecular Mass
570.35599
Exact Mass
570.02813272
Charge
0
InChI
InChI=1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12+,17-/m0/s1
InChIKey
SCHAHXXLASZJCD-JKDFXYPNSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H](N(c1ccc(cc1)I)O)O)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CS[C@H](O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7704986
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-3.7684817
LogD (pH = 7.4)
-5.109304
Log P
-1.8602562
Molar Refractivity
128.6572
Polarizability
46.626457
Polar Surface Area
202.52
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.0
LOG S
-3.54
Solubility (Water)
1.63e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation