ChemDB: Chemical Search
Download
Chemical ID: 5873246
Chemical ID:
5873246
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)C(NCC3)c4ccc(cc4)C(F)(F)F
InChi [?]:
InChI=1/C18H15F3N2/c19-18(20,21)12-7-5-11(6-8-12)16-17-14(9-10-22-16)13-3-1-2-4-15(13)23-17/h1-8,16,22-23H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,19,16,18,13,12,14,17,5,7,4,10,8,20,21,22,23,11,9/E:(5,6)(7,8)(19,20,21)/rA:23cCCCCCCCCNCNCCCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s7s12;s10;s14;d15;s16;d17;d14s18;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15F3N2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.51123 |
Area: | 470.887 |
Solvation: | -2.26093 |
Coulombic: | -40.8748 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 316.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.45 |
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 |
---|