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Chemical ID: 6847026
Chemical ID:
6847026
Name [?]:
[2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-chromen-3-yl] 5-bromopyridine-3-carboxylate
SMILES [?]:
Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OC(=O)c4cc(cnc4)Br)C
InChi [?]:
InChI=1/C24H18BrNO5/c1-13-8-14(2)21-19(9-13)20(27)23(31-24(28)16-10-17(25)12-26-11-16)22(30-21)15-4-6-18(29-3)7-5-15/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,20,14,18,15,17,3,7,25,29,27,2,4,13,24,26,16,6,8,5,11,10,22,30,28,9,23,19,12,21/E:(4,5)(6,7)/rA:31nCCCCCCCCOCCOCCCCCCOCOCOCCCCNCBrC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s10;s21;d22;s22;s24;d25;s26;d27;d24s28;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18BrNO5 |
All Atoms: | 49 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7722 |
Area: | 640.01 |
Solvation: | -4.22801 |
Coulombic: | -49.6685 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 480.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.58 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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