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Chemical ID: 6847029
Chemical ID:
6847029
Name [?]:
[2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-chromen-3-yl] 5-bromofuran-2-carboxylate
SMILES [?]:
Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OC(=O)c4ccc(o4)Br)C
InChi [?]:
InChI=1/C23H17BrO6/c1-12-10-13(2)20-16(11-12)19(25)22(30-23(26)17-8-9-18(24)28-17)21(29-20)14-4-6-15(27-3)7-5-14/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,20,14,18,15,17,25,26,3,7,2,4,13,16,6,24,27,8,5,11,10,22,29,9,23,19,28,12,21/E:(4,5)(6,7)/rA:30nCCCCCCCCOCCOCCCCCCOCOCOCCCCOBrC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s10;s21;d22;s22;d24;s25;d26;s24s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17BrO6 |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3532 |
Area: | 626.471 |
Solvation: | -4.30854 |
Coulombic: | -54.3295 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 469.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.54 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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