Chemical ID: 6762008

c1cc(ccc1OCn2ccc(n2)C(=O)[O-])Br
Chemical ID:
6762008
Name [?]:
1-[(4-bromophenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
c1cc(ccc1OCn2ccc(n2)C(=O)[O-])Br
InChi [?]:
InChI=1/C11H9BrN2O3/c12-8-1-3-9(4-2-8)17-7-14-6-5-10(13-14)11(15)16/h1-6H,7H2,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:2,4,1,5,11,10,8,3,6,12,14,17,13,9,15,16,7/E:(1,2)(3,4)(15,16)/rA:17nCCCCCCOCNCCCNCOO-Br/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;s9d12;s12;d14;s14;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H8BrN2O3-
All Atoms:25
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:-34.2215
Area:433.538
Solvation:-45.06
Coulombic:-14.3489
Bond Count [?]
All:18
Single:12
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:296.097
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.31
LogP (Chemaxon):3.01

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