Chemical ID: 5268674

COc1ccc(cc1C=C2C(=O)c3ccc(cc3O2)O)Br
Chemical ID:
5268674
Name [?]:
2-[(5-bromo-2-methoxy-phenyl)methylene]-6-hydroxy-benzofuran-3-one
SMILES [?]:
COc1ccc(cc1C=C2C(=O)c3ccc(cc3O2)O)Br
InChi [?]:
InChI=1/C16H11BrO4/c1-20-13-5-2-10(17)6-9(13)7-15-16(19)12-4-3-11(18)8-14(12)21-15/h2-8,18H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,15,14,4,7,9,17,8,6,16,13,3,18,10,11,21,20,12,2,19/rA:21nCOCCCCCCCCCOCCCCCCOOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11BrO4
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:7.8768
Area:471.104
Solvation:-3.9008
Coulombic:-40.9955
Bond Count [?]
All:23
Single:15
Double:8
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:347.16
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.94
LogP (Chemaxon):3.59

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