Chemical ID: 6779827

COc1ccc(c(c1)Br)C2=NC(=Cc3cccc(c3Cl)Cl)C(=O)O2
Chemical ID:
6779827
Name [?]:
2-(2-bromo-4-methoxy-phenyl)-4-[(2,3-dichlorophenyl)methylene]oxazol-5-one
SMILES [?]:
COc1ccc(c(c1)Br)C2=NC(=Cc3cccc(c3Cl)Cl)C(=O)O2
InChi [?]:
InChI=1/C17H10BrCl2NO3/c1-23-10-5-6-11(12(18)8-10)16-21-14(17(22)24-16)7-9-3-2-4-13(19)15(9)20/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,4,5,13,8,14,3,6,7,18,12,19,10,22,9,21,20,11,23,2,24/rA:24nCOCCCCCCBrCNCCCCCCCCClClCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;d10;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s18;s12;d22;s10s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H10BrCl2NO3
All Atoms:34
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.8184
Area:548.871
Solvation:-2.90337
Coulombic:-35.7938
Bond Count [?]
All:26
Single:17
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:427.076
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.73
LogP (Chemaxon):5.23

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