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Chemical ID: 4569713
Chemical ID:
4569713
Name [?]:
[3-(4-bromophenyl)-4-oxo-chromen-7-yl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Oc2ccc3c(c2)occ(c3=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C25H19BrO7/c1-29-21-10-15(11-22(30-2)24(21)31-3)25(28)33-17-8-9-18-20(12-17)32-13-19(23(18)27)14-4-6-16(26)7-5-14/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,28,32,29,31,17,18,4,6,21,23,27,5,30,16,19,24,20,3,7,25,8,13,33,26,14,2,11,9,22,15/E:(1,2)(4,5)(6,7)(10,11)(21,22)(29,30)/rA:33nCOCCCCCCOCOCCOOCCCCCCOCCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;d23;s19s24;d25;s24;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H19BrO7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.86515 |
Area: | 689.555 |
Solvation: | -7.37372 |
Coulombic: | -57.2603 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 511.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.18 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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