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Chemical ID: 7004848
Chemical ID:
7004848
Name [?]:
(2-methyl-4-oxo-pyran-3-yl) 4-methoxybenzoate
SMILES [?]:
Cc1c(c(=O)cco1)OC(=O)c2ccc(cc2)OC
InChi [?]:
InChI=1/C14H12O5/c1-9-13(12(15)7-8-18-9)19-14(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,13,17,14,16,6,7,2,12,15,4,3,10,5,11,18,8,9/E:(3,4)(5,6)/rA:19nCCCCOCCOOCOCCCCCCOC/rB:s1;d2;s3;d4;s4;d6;s2s7;s3;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12O5 |
All Atoms: | 31 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.83636 |
Area: | 442.19 |
Solvation: | -4.21839 |
Coulombic: | -42.305 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 260.242 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.3 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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