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Chemical ID: 5236666
Chemical ID:
5236666
Name [?]:
2-(carboxymethyl)-4-chloro-benzoic acid
SMILES [?]:
c1cc(c(cc1Cl)CC(=O)O)C(=O)O
InChi [?]:
InChI=1/C9H7ClO4/c10-6-1-2-7(9(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,5,8,4,6,3,9,12,7,10,11,13,14/E:(11,12)(13,14)/rA:14nCCCCCCClCCOOCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;d9;s9;s3;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7ClO4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.38939 |
Area: | 364.685 |
Solvation: | -2.72774 |
Coulombic: | -53.7769 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 214.602 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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