Chemical ID: 4899310

CCOc1ccc2c(c1)OC(=Cc3ccccc3Br)C2=O
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue