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Chemical ID: 6854558
Chemical ID:
6854558
Name [?]:
o-tolyl 4-(4-chlorophenoxy)butanoate
SMILES [?]:
Cc1ccccc1OC(=O)CCCOc2ccc(cc2)Cl
InChi [?]:
InChI=1/C17H17ClO3/c1-13-5-2-3-6-16(13)21-17(19)7-4-12-20-15-10-8-14(18)9-11-15/h2-3,5-6,8-11H,4,7,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,12,3,6,11,17,19,16,20,13,2,18,15,7,9,21,10,14,8/E:(8,9)(10,11)/rA:21nCCCCCCCOCOCCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17ClO3 |
All Atoms: | 38 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0132 |
Area: | 525.738 |
Solvation: | -3.13021 |
Coulombic: | -27.5433 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 304.768 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.57 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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