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Chemical ID: 5269004
Chemical ID:
5269004
Name [?]:
3-(2-bromophenoxy)-7-(o-tolylmethoxy)chromen-4-one
SMILES [?]:
Cc1ccccc1COc2ccc3c(c2)occ(c3=O)Oc4ccccc4Br
InChi [?]:
InChI=1/C23H17BrO4/c1-15-6-2-3-7-16(15)13-26-17-10-11-18-21(12-17)27-14-22(23(18)25)28-20-9-5-4-8-19(20)24/h2-12,14H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,25,24,3,6,26,23,11,12,15,8,17,2,7,10,13,27,22,14,18,19,28,20,9,16,21/rA:28nCCCCCCCCOCCCCCCOCCCOOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;d17;s13s18;d19;s18;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17BrO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8089 |
Area: | 596.049 |
Solvation: | -4.09234 |
Coulombic: | -34.5171 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 437.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.34 |
LogP (Chemaxon): | 6.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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