ChemDB: Chemical Search
Download
Chemical ID: 6877146
Chemical ID:
6877146
Name [?]:
pentyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCCCCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H24N2O5S/c1-4-5-6-9-28-18(24)11-23-13-22-20-19(21(23)25)15(12-29-20)14-7-8-16(26-2)17(10-14)27-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,2,3,4,21,22,5,25,9,18,11,20,17,23,24,7,14,13,15,12,10,8,16,28,26,6,19/rA:29nCCCCCOCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s17;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O5S |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71324 |
Area: | 652.506 |
Solvation: | -6.59941 |
Coulombic: | -55.0923 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 416.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.23 |
LogP (Chemaxon): | 3.32 |
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 |
---|