ChemDB: Chemical Search
Download
Chemical ID: 4702726
Chemical ID:
4702726
Name [?]:
None
SMILES [?]:
c1cc(c(c(c1)Cl)CN2c3cc(ccc3N4CSCC4C2=O)C(F)(F)F)F
InChi [?]:
InChI=1/C18H13ClF4N2OS/c19-12-2-1-3-13(20)11(12)7-24-15-6-10(18(21,22)23)4-5-14(15)25-9-27-8-16(25)17(24)26/h1-6,16H,7-9H2
InChi Info:
AuxInfo=1/0/N:1,6,2,13,14,11,8,19,17,12,4,5,3,15,10,20,21,23,7,27,24,25,26,9,16,22,18/E:(21,22,23)/rA:27cCCCCCCClCNCCCCCCNCSCCCOCFFFF/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s16s19;s9s20;d21;s12;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClF4N2OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.09907 |
Area: | 493.427 |
Solvation: | -4.23662 |
Coulombic: | -46.7534 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 416.821 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.2 |
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 |
---|