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Chemical ID: 7115188
Chemical ID:
7115188
Name [?]:
4-(3-chloro-4-hydroxy-phenyl)benzoic acid
SMILES [?]:
c1cc(ccc1c2ccc(c(c2)Cl)O)C(=O)O
InChi [?]:
InChI=1/C13H9ClO3/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7,15H,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,9,12,6,3,7,11,10,15,13,14,16,17/E:(1,2)(3,4)(16,17)/rA:17nCCCCCCCCCCCCClOCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s11;s10;s3;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9ClO3 |
All Atoms: | 26 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.9808 |
Area: | 426.438 |
Solvation: | -2.68014 |
Coulombic: | -45.7929 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 248.661 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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