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Chemical ID: 5742414
Chemical ID:
5742414
Name [?]:
(7-methyl-2-oxo-chromen-4-yl)methyl 2,3-dichlorobenzoate
SMILES [?]:
Cc1ccc2c(cc(=O)oc2c1)COC(=O)c3cccc(c3Cl)Cl
InChi [?]:
InChI=1/C18H12Cl2O4/c1-10-5-6-12-11(8-16(21)24-15(12)7-10)9-23-18(22)13-3-2-4-14(19)17(13)20/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,3,4,12,7,13,2,6,5,17,21,11,8,22,15,24,23,9,16,14,10/rA:24nCCCCCCCCOOCCCOCOCCCCCCClCl/rB:s1;s2;d3;s4;s5;d6;s7;d8;s8;d5s10;d2s11;s6;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12Cl2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5149 |
Area: | 545.787 |
Solvation: | -3.1298 |
Coulombic: | -40.1481 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 363.191 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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