ChemDB: Chemical Search
Download
Chemical ID: 5648998
Chemical ID:
5648998
Name [?]:
7-chloro-4-(2-furyl)-N-(2-thienylmethyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxamide
SMILES [?]:
c1cc(oc1)c2cc(n3c(n2)c(c(n3)C(=O)NCc4cccs4)Cl)C(F)(F)F
InChi [?]:
InChI=1/C17H10ClF3N4O2S/c18-13-14(16(26)22-8-9-3-2-6-28-9)24-25-12(17(19,20)21)7-10(23-15(13)25)11-4-1-5-27-11/h1-7H,8H2,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,21,20,2,5,22,7,18,19,6,3,8,12,13,10,15,25,24,26,27,28,17,11,14,9,16,4,23/E:(19,20,21)/rA:28nCCCOCCCCNCNCCNCONCCCCCSClCFFF/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;s9;d6s10;d10;s12;s9d13;s13;d15;s15;s17;s18;d19;s20;d21;s19s22;s12;s8;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10ClF3N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4139 |
Area: | 603.321 |
Solvation: | -3.66914 |
Coulombic: | -60.9311 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 426.801 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.44 |
LogP (Chemaxon): | 3.6 |
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 |
---|