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Chemical ID: 6908476
Chemical ID:
6908476
Name [?]:
3-acetonyloxy-2-(4-chlorophenyl)-chromen-4-one
SMILES [?]:
CC(=O)COc1c(=O)c2ccccc2oc1c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H13ClO4/c1-11(20)10-22-18-16(21)14-4-2-3-5-15(14)23-17(18)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,10,13,18,22,19,21,4,2,17,20,9,14,7,16,6,23,3,8,5,15/E:(6,7)(8,9)/rA:23nCCOCOCCOCCCCCCOCCCCCCCCl/rB:s1;d2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d6s15;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClO4 |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.1152 |
Area: | 517.965 |
Solvation: | -4.83393 |
Coulombic: | -33.4406 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.746 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.14 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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