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Chemical ID: 6891487
Chemical ID:
6891487
Name [?]:
[4-oxo-2-(p-tolyl)chromen-3-yl] propanoate
SMILES [?]:
CCC(=O)Oc1c(=O)c2ccccc2oc1c3ccc(cc3)C
InChi [?]:
InChI=1/C19H16O4/c1-3-16(20)23-19-17(21)14-6-4-5-7-15(14)22-18(19)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,11,12,10,13,19,21,18,22,20,17,9,14,3,7,16,6,4,8,15,5/E:(8,9)(10,11)/rA:23nCCCOOCCOCCCCCCOCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d6s15;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16O4 |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80825 |
Area: | 499.692 |
Solvation: | -2.68405 |
Coulombic: | -37.5038 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.328 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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