ChemDB: Chemical Search
Download
Chemical ID: 6876893
Chemical ID:
6876893
Name [?]:
isopropyl 4-(2-ethoxyethoxycarbonylmethyl)-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCOCCOC(=O)Cn1cnc2c(c1=O)c(c(s2)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C17H22N2O6S/c1-5-23-6-7-24-12(20)8-19-9-18-15-13(16(19)21)11(4)14(26-15)17(22)25-10(2)3/h9-10H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,25,26,2,4,5,9,11,23,17,7,14,18,13,15,20,12,10,8,16,21,3,6,22,19/E:(2,3)/rA:26nCCOCCOCOCNCNCCCOCCSCOOCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;d20;s20;s22;s23;s23;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O6S |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85981 |
Area: | 617.161 |
Solvation: | -5.5692 |
Coulombic: | -66.715 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.432 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.68 |
LogP (Chemaxon): | 1.23 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|