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Chemical ID: 5268674
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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