Chemical ID: 7355990

c1cc(ccc1c2c(cn(n2)CCC#N)C(=O)O)Br
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

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Descriptor Annotations

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