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Chemical ID: 7212237
Chemical ID:
7212237
Name [?]:
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-acetamide
SMILES [?]:
Cc1c(c(nn1CC(=O)NC(C)C[NH+]2CCOCC2)C(F)(F)F)Br
InChi [?]:
InChI=1/C14H20BrF3N4O2/c1-9(7-21-3-5-24-6-4-21)19-11(23)8-22-10(2)12(15)13(20-22)14(16,17)18/h9H,3-8H2,1-2H3,(H,19,23)/p+1
InChi Info:
AuxInfo=1/1/N:12,1,15,19,16,18,13,7,11,2,8,3,4,20,24,21,22,23,10,5,14,6,9,17/E:(3,4)(5,6)(16,17,18)/rA:24cCCCCNNCCONCCCN+CCOCCCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s11;s13;s14;s15;s16;s17;s14s18;s4;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21BrF3N4O2+ |
All Atoms: | 45 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.8189 |
Area: | 539.63 |
Solvation: | -36.3096 |
Coulombic: | -18.225 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.242 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.48 |
LogP (Chemaxon): | 1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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