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Chemical ID: 7212358
Chemical ID:
7212358
Name [?]:
2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]aminopropyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CC(C)NC(=O)Cn1c(c(c(n1)C(F)(F)F)Br)C
InChi [?]:
InChI=1/C14H22BrF3N4O/c1-5-21(6-2)7-9(3)19-11(23)8-22-10(4)12(15)13(20-22)14(16,17)18/h9H,5-8H2,1-4H3,(H,19,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,8,23,2,4,6,12,7,14,10,15,16,18,22,19,20,21,9,17,3,13,11/E:(1,2)(5,6)(16,17,18)/rA:23cCCN+CCCCCNCOCNCCCNCFFFBrC/rB:s1;s2;s3;s4;s3;s6;s7;s7;s9;d10;s10;s12;s13;d14;s15;s13d16;s16;s18;s18;s18;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H23BrF3N4O+ |
All Atoms: | 46 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.7901 |
Area: | 531.272 |
Solvation: | -34.0719 |
Coulombic: | -13.0215 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.258 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.72 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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