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Chemical ID: 4899310
Chemical ID:
4899310
Name [?]:
2-[(2-bromophenyl)methylene]-6-ethoxy-benzofuran-3-one
SMILES [?]:
CCOc1ccc2c(c1)OC(=Cc3ccccc3Br)C2=O
InChi [?]:
InChI=1/C17H13BrO3/c1-2-20-12-7-8-13-15(10-12)21-16(17(13)19)9-11-5-3-4-6-14(11)18/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,16,14,17,5,6,12,9,13,4,7,18,8,11,20,19,21,3,10/rA:21nCCOCCCCCCOCCCCCCCCBrCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s7s11;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42036 |
Area: | 490.171 |
Solvation: | -2.83391 |
Coulombic: | -26.5004 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 345.187 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.77 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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