ChemDB: Chemical Search
Download
Chemical ID: 7688817
Chemical ID:
7688817
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)c2cc(nc(n2)NCc3ccc(cc3)Cl)C(F)(F)F
InChi [?]:
InChI=1/C20H17ClF3N3O2/c1-28-16-8-5-13(9-17(16)29-2)15-10-18(20(22,23)24)27-19(26-15)25-11-12-3-6-14(21)7-4-12/h3-10H,11H2,1-2H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,10,20,24,5,21,23,4,7,12,18,19,6,22,11,3,8,13,15,26,25,27,28,29,17,16,14,2,9/E:(3,4)(6,7)(22,23,24)/rA:29nCOCCCCCCOCCCCNCNNCCCCCCCClCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d14;d11s15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;s13;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClF3N3O2 |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.88067 |
Area: | 630.641 |
Solvation: | -5.88536 |
Coulombic: | -58.4447 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.04 |
LogP (Chemaxon): | None |
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 |
---|