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Chemical ID: 6874790
Chemical ID:
6874790
Name [?]:
[2-(4-chlorophenyl)-6-methyl-4-oxo-chromen-3-yl] propanoate
SMILES [?]:
CCC(=O)Oc1c(=O)c2cc(ccc2oc1c3ccc(cc3)Cl)C
InChi [?]:
InChI=1/C19H15ClO4/c1-3-16(21)24-19-17(22)14-10-11(2)4-9-15(14)23-18(19)12-5-7-13(20)8-6-12/h4-10H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,12,18,22,19,21,13,10,11,17,20,9,14,3,7,16,6,23,4,8,15,5/E:(5,6)(7,8)/rA:24nCCCOOCCOCCCCCCOCCCCCCCClC/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d6s15;s16;s17;d18;s19;d20;d17s21;s20;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClO4 |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7237 |
Area: | 534.601 |
Solvation: | -2.64134 |
Coulombic: | -37.5678 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.773 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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