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Chemical ID: 7211477
Chemical ID:
7211477
Name [?]:
4-chloro-1-methyl-N-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILES [?]:
Cn1c(c(c(n1)C(=O)NCCC[NH+]2CCOCC2)Cl)C(F)(F)F
InChi [?]:
InChI=1/C13H18ClF3N4O2/c1-20-11(13(15,16)17)9(14)10(19-20)12(22)18-3-2-4-21-5-7-23-8-6-21/h2-8H2,1H3,(H,18,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,11,10,12,14,18,15,17,4,5,3,7,20,19,21,22,23,9,6,2,13,8,16/E:(5,6)(7,8)(15,16,17)/rA:23nCNCCCNCONCCCN+CCOCCClCFFF/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s4;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19ClF3N4O2+ |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.1055 |
Area: | 525.692 |
Solvation: | -36.2478 |
Coulombic: | -20.2125 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.764 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.21 |
LogP (Chemaxon): | 0.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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