ChemDB: Chemical Search
Download
Chemical ID: 4810129
Chemical ID:
4810129
Name [?]:
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-fluoro-3-methyl-benzofuran-2-carboxamide
SMILES [?]:
Cc1c2cc(ccc2oc1C(=O)N(Cc3cccc(c3)Br)C4CCS(=O)(=O)C4)F
InChi [?]:
InChI=1/C21H19BrFNO4S/c1-13-18-10-16(23)5-6-19(18)28-20(13)21(25)24(17-7-8-29(26,27)12-17)11-14-3-2-4-15(22)9-14/h2-6,9-10,17H,7-8,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,6,7,23,24,20,4,14,28,2,15,19,5,22,3,8,10,11,21,29,13,12,26,27,9,25/E:(26,27)/CRV:29.6/rA:29cCCCCCCCCOCCONCCCCCCCBrCCCSOOCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s13;s22;s23;s24;d25;d25;s22s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19BrFNO4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2645 |
Area: | 595.204 |
Solvation: | -4.61563 |
Coulombic: | -32.9011 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 480.348 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.49 |
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 |
---|