Chemical ID: 5789325

COc1cc2c(cc(=O)oc2cc1OC)CBr
Chemical ID:
5789325
Name [?]:
4-(bromomethyl)-6,7-dimethoxy-chromen-2-one
SMILES [?]:
COc1cc2c(cc(=O)oc2cc1OC)CBr
InChi [?]:
InChI=1/C12H11BrO4/c1-15-10-4-8-7(6-13)3-12(14)17-9(8)5-11(10)16-2/h3-5H,6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,7,4,12,16,6,5,11,3,13,8,17,9,2,14,10/rA:17nCOCCCCCCOOCCCOCCBr/rB:s1;s2;s3;d4;s5;d6;s7;d8;s8;s5s10;d11;d3s12;s13;s14;s6;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H11BrO4
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:4.73699
Area:412.746
Solvation:-5.58167
Coulombic:-31.098
Bond Count [?]
All:18
Single:13
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:299.117
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.05
LogP (Chemaxon):2.28

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Experimental Annotations

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Descriptor Annotations

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