ChemDB: Chemical Search
Download
Chemical ID: 7047110
Chemical ID:
7047110
Name [?]:
N-[4-(difluoromethylsulfanyl)phenyl]-2,3-diphenyl-quinoxaline-6-carboxamide
SMILES [?]:
c1ccc(cc1)c2c(nc3cc(ccc3n2)C(=O)Nc4ccc(cc4)SC(F)F)c5ccccc5
InChi [?]:
InChI=1/C28H19F2N3OS/c29-28(30)35-22-14-12-21(13-15-22)31-27(34)20-11-16-23-24(17-20)33-26(19-9-5-2-6-10-19)25(32-23)18-7-3-1-4-8-18/h1-17,28H,(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,33,2,6,32,34,3,5,31,35,13,21,25,22,24,14,11,4,30,12,20,23,15,10,7,8,17,27,28,29,19,16,9,18,26/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(29,30)/rA:35nCCCCCCCCNCCCCCCNCONCCCCCCSCFFCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s12;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s26;s27;s27;s8;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H19F2N3OS |
All Atoms: | 54 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7164 |
Area: | 687.769 |
Solvation: | -4.47786 |
Coulombic: | -47.0447 |
Bond Count [?]
All: | 39 |
Single: | 24 |
Double: | 15 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 483.533 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.7 |
LogP (Chemaxon): | 7.97 |
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 |
---|