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Chemical ID: 7355990
Chemical ID:
7355990
Name [?]:
3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
SMILES [?]:
c1cc(ccc1c2c(cn(n2)CCC#N)C(=O)O)Br
InChi [?]:
InChI=1/C13H10BrN3O2/c14-10-4-2-9(3-5-10)12-11(13(18)19)8-17(16-12)7-1-6-15/h2-5,8H,1,7H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:13,1,5,2,4,14,12,9,6,3,8,7,16,19,15,11,10,17,18/E:(2,3)(4,5)(18,19)/rA:19nCCCCCCCCCNNCCCNCOOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s10;s12;s13;t14;s8;d16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10BrN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.80514 |
Area: | 468.377 |
Solvation: | -2.90428 |
Coulombic: | -34.5741 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.142 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.44 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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