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Chemical ID: 6839569
Chemical ID:
6839569
Name [?]:
ethyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylmethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F)C
InChi [?]:
InChI=1/C19H15ClF3N3O4S/c1-3-30-18(29)15-9(2)14-16(31-15)24-8-26(17(14)28)7-13(27)25-12-6-10(19(21,22)23)4-5-11(12)20/h4-6,8H,3,7H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,31,2,23,24,21,16,12,7,22,25,20,17,8,6,9,14,4,27,26,28,29,30,11,19,13,18,15,5,3,10/E:(21,22,23)/rA:31nCCOCOCCCCSNCNCOCCONCCCCCCClCFFFC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s22;s27;s27;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClF3N3O4S |
All Atoms: | 46 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.519 |
Area: | 652.794 |
Solvation: | -4.80083 |
Coulombic: | -79.9341 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 473.854 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.57 |
LogP (Chemaxon): | 2.9 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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