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Chemical ID: 5499417
Chemical ID:
5499417
Name [?]:
1-(3-chlorophenyl)-3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)prop-2-en-1-one
SMILES [?]:
c1cc(cc(c1)Cl)C(=O)C=Cc2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C17H13ClO3/c18-14-3-1-2-13(11-14)15(19)6-4-12-5-7-16-17(10-12)21-9-8-20-16/h1-7,10-11H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,13,10,14,20,19,17,4,12,3,5,8,15,16,7,9,21,18/rA:21nCCCCCCClCOCCCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.34155 |
Area: | 481.07 |
Solvation: | -3.68519 |
Coulombic: | -26.75 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 300.736 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.09 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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