ChemDB: Chemical Search
Download
Chemical ID: 6886599
Chemical ID:
6886599
Name [?]:
propyl 2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]butanoate
SMILES [?]:
CCCOC(=O)C(CC)n1cnc2c(c1=O)c(cs2)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H22N2O4S/c1-4-10-26-20(24)16(5-2)22-12-21-18-17(19(22)23)15(11-27-18)13-6-8-14(25-3)9-7-13/h6-9,11-12,16H,4-5,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,27,2,8,21,25,22,24,3,18,11,20,23,17,7,14,13,15,5,12,10,16,6,26,4,19/E:(6,7)(8,9)/rA:27cCCCOCOCCCNCNCCCOCCSCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s7;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O4S |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9708 |
Area: | 602.003 |
Solvation: | -4.07929 |
Coulombic: | -49.8129 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.79 |
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 |
---|