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Chemical ID: 5871278
Chemical ID:
5871278
Name [?]:
methyl 4-(4-chlorophenyl)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C14H11ClO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,6,10,12,16,13,15,8,11,5,14,3,17,4,2/E:(2,3)(4,5)(6,7)(8,9)/rA:17nCOCOCCCCCCCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11ClO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.1669 |
Area: | 437.697 |
Solvation: | -1.77552 |
Coulombic: | -22.9021 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 246.689 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.52 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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