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Chemical ID: 5789325
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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