Chemical ID: 4350751

CCOc1ccc2c(c1)occ(c2=O)Oc3ccccc3Br
Chemical ID:
4350751
Name [?]:
3-(2-bromophenoxy)-7-ethoxy-chromen-4-one
SMILES [?]:
CCOc1ccc2c(c1)occ(c2=O)Oc3ccccc3Br
InChi [?]:
InChI=1/C17H13BrO4/c1-2-20-11-7-8-12-15(9-11)21-10-16(17(12)19)22-14-6-4-3-5-13(14)18/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,18,20,17,5,6,9,11,4,7,21,16,8,12,13,22,14,3,10,15/rA:22nCCOCCCCCCOCCCOOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s7s12;d13;s12;s15;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13BrO4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:8.48664
Area:495.124
Solvation:-3.89146
Coulombic:-32.7081
Bond Count [?]
All:24
Single:16
Double:8
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:361.187
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.62
LogP (Chemaxon):4.48

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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