ChemDB: Chemical Search
Download
Chemical ID: 6770486
Chemical ID:
6770486
Name [?]:
methyl 2-[[3-[(2-chlorophenyl)methyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-8-yl]carbonylamino]acetate
SMILES [?]:
Cc1c2c(ncn(c2=O)Cc3ccccc3Cl)sc1C(=O)NCC(=O)OC
InChi [?]:
InChI=1/C18H16ClN3O4S/c1-10-14-17(27-15(10)16(24)20-7-13(23)26-2)21-9-22(18(14)25)8-11-5-3-4-6-12(11)19/h3-6,9H,7-8H2,1-2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,27,13,14,12,15,23,10,6,2,11,16,24,3,19,20,4,8,17,22,5,7,25,21,9,26,18/rA:27nCCCCNCNCOCCCCCCCClSCCONCCOOC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s11;d12;s13;d14;d11s15;s16;s4;d2s18;s19;d20;s20;s22;s23;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN3O4S |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.394 |
Area: | 590.521 |
Solvation: | -3.36899 |
Coulombic: | -63.7791 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.856 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.36 |
LogP (Chemaxon): | 1.94 |
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 |
---|