Molecule

ID:2348

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇N₅O₅S₂
Molecular Mass
469.57818
Exact Mass
469.14536099
Charge
0
InChI
InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14-
InChIKey
OMSKFAYIWROESZ-HDJSIYSDSA-N
Canonic Smiles
CC(=O)NCCSSCCNC(=O)[C@@H]1CC[C@H](CC1)NC(=O)c1nccnc1C(=O)O
Isomeric Smiles
CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1nccnc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.742093
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.586627
LogD (pH = 7.4)
-4.11635
Log P
-0.8282085
Molar Refractivity
118.9415
Polarizability
45.66965
Polar Surface Area
150.38
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.88
LOG S
-4.02
Solubility (Water)
4.50e-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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