ChemDB: Chemical Search
Download
Chemical ID: 6766630
Chemical ID:
6766630
Name [?]:
N-(2-fluorophenyl)-2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide
SMILES [?]:
c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4F
InChi [?]:
InChI=1/C20H14FN3O2S/c21-15-8-4-5-9-16(15)23-17(25)10-24-12-22-19-18(20(24)26)14(11-27-19)13-6-2-1-3-7-13/h1-9,11-12H,10H2,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,24,23,3,5,25,22,17,8,15,4,7,26,21,18,11,10,12,27,16,20,14,19,13,9/E:(2,3)(6,7)/rA:27nCCCCCCCCSCCCONCNCCONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14FN3O2S |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79122 |
Area: | 556.446 |
Solvation: | -4.11993 |
Coulombic: | -48.0746 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 379.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.95 |
LogP (Chemaxon): | 3.22 |
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 |
---|