ChemDB: Chemical Search
Download
Chemical ID: 4696464
Chemical ID:
4696464
Name [?]:
None
SMILES [?]:
c1cc2c(cc1C(F)(F)F)NC(=O)C3N2CSC3
InChi [?]:
InChI=1/C11H9F3N2OS/c12-11(13,14)6-1-2-8-7(3-6)15-10(17)9-4-18-5-16(8)9/h1-3,9H,4-5H2,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,2,5,18,16,6,4,3,14,12,7,8,9,10,11,15,13,17/E:(12,13,14)/rA:18cCCCCCCCFFFNCOCNCSC/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;d12;s12;s3s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9F3N2OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.72194 |
Area: | 390.475 |
Solvation: | -3.03995 |
Coulombic: | -46.4536 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 274.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.38 |
LogP (Chemaxon): | 3.0 |
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 |
---|