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Chemical ID: 7211390
Chemical ID:
7211390
Name [?]:
4-bromo-2-methyl-N-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILES [?]:
Cn1c(c(c(n1)C(F)(F)F)Br)C(=O)NCCC[NH+]2CCOCC2
InChi [?]:
InChI=1/C13H18BrF3N4O2/c1-20-10(9(14)11(19-20)13(15,16)17)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:1,16,15,17,19,23,20,22,4,3,5,12,7,11,8,9,10,14,6,2,18,13,21/E:(5,6)(7,8)(15,16,17)/rA:23nCNCCCNCFFFBrCONCCCN+CCOCC/rB:s1;s2;d3;s4;s2d5;s5;s7;s7;s7;s4;s3;d12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19BrF3N4O2+ |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.7615 |
Area: | 531.628 |
Solvation: | -37.0522 |
Coulombic: | -18.792 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.215 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.39 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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