ChemDB: Chemical Search
Download
Chemical ID: 6384596
Chemical ID:
6384596
Name [?]:
9-chloro-N-(2-methoxyethyl)-3-phenyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-diene-8-carboxamide
SMILES [?]:
COCCNC(=O)c1c(c2n(n1)C(CC(N2)c3ccccc3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C17H18ClF3N4O2/c1-27-8-7-22-16(26)14-13(18)15-23-11(10-5-3-2-4-6-10)9-12(17(19,20)21)25(15)24-14/h2-6,11-12,23H,7-9H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,4,3,14,17,15,13,9,8,10,6,23,27,24,25,26,5,16,12,11,7,2/E:(3,4)(5,6)(19,20,21)/rA:27cCOCCNCOCCCNNCCCNCCCCCCCFFFCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d8s11;s11;s13;s14;s10s15;s15;s17;d18;s19;d20;d17s21;s13;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18ClF3N4O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.35465 |
Area: | 583.247 |
Solvation: | -5.22654 |
Coulombic: | -65.9347 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.798 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.83 |
LogP (Chemaxon): | 2.25 |
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 |
---|