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Chemical ID: 5728956
Chemical ID:
5728956
Name [?]:
(7-methoxy-2-oxo-chromen-4-yl)methyl 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)OCc2cc(=O)oc3c2ccc(c3)OC
InChi [?]:
InChI=1/C19H16O5/c1-12-3-5-13(6-4-12)19(21)23-11-14-9-18(20)24-17-10-15(22-2)7-8-16(14)17/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,3,7,4,6,20,19,13,22,11,2,5,12,21,18,17,14,8,15,9,23,10,16/E:(3,4)(5,6)/rA:24nCCCCCCCCOOCCCCOOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;s14;s16;s12s17;d18;s19;d20;d17s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.1363 |
Area: | 535.145 |
Solvation: | -4.24232 |
Coulombic: | -46.6381 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 324.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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