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Chemical ID: 4350751
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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