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Chemical ID: 6846950
Chemical ID:
6846950
Name [?]:
[6,8-dimethyl-4-oxo-2-(p-tolyl)chromen-3-yl] 5-bromopyridine-3-carboxylate
SMILES [?]:
Cc1ccc(cc1)c2c(c(=O)c3cc(cc(c3o2)C)C)OC(=O)c4cc(cnc4)Br
InChi [?]:
InChI=1/C24H18BrNO4/c1-13-4-6-16(7-5-13)22-23(30-24(28)17-10-18(25)12-26-11-17)20(27)19-9-14(2)8-15(3)21(19)29-22/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,19,3,7,4,6,15,13,25,29,27,2,14,16,5,24,26,12,10,17,8,9,22,30,28,11,23,18,21/E:(4,5)(6,7)/rA:30nCCCCCCCCCCOCCCCCCOCCOCOCCCCNCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s10;s12;d13;s14;d15;d12s16;s8s17;s16;s14;s9;s21;d22;s22;s24;d25;s26;d27;d24s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18BrNO4 |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7842 |
Area: | 625.157 |
Solvation: | -2.84474 |
Coulombic: | -43.3593 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 464.308 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.1 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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