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Chemical ID: 3993344
Chemical ID:
3993344
Name [?]:
4-[(2-chlorophenyl)methoxy]-3-methoxy-benzoic acid
SMILES [?]:
COc1cc(ccc1OCc2ccccc2Cl)C(=O)O
InChi [?]:
InChI=1/C15H13ClO4/c1-19-14-8-10(15(17)18)6-7-13(14)20-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,13,14,12,15,6,7,4,10,5,11,16,8,3,18,17,19,20,2,9/E:(17,18)/rA:20nCOCCCCCCOCCCCCCCClCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s5;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.63234 |
Area: | 484.594 |
Solvation: | -4.48251 |
Coulombic: | -43.9156 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.714 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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