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Chemical ID: 4259586
Chemical ID:
4259586
Name [?]:
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoic acid
SMILES [?]:
CC(C)(C(=O)O)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,17,21,10,12,18,20,9,13,16,11,19,8,14,4,2,22,15,5,6,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/rA:22nCCCCOOOCCCCCCCOCCCCCCCl/rB:s1;s2;s2;d4;s4;s2;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15ClO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.85126 |
Area: | 509.3 |
Solvation: | -3.88123 |
Coulombic: | -46.4441 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 318.751 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.13 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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