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Chemical ID: 4457236
Chemical ID:
4457236
Name [?]:
2-[(2,5-dichlorophenyl)sulfonyl-methyl-amino]acetic acid
SMILES [?]:
CN(CC(=O)O)S(=O)(=O)c1cc(ccc1Cl)Cl
InChi [?]:
InChI=1/C9H9Cl2NO4S/c1-12(5-9(13)14)17(15,16)8-4-6(10)2-3-7(8)11/h2-4H,5H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,13,14,11,3,12,15,10,4,17,16,2,5,6,8,9,7/E:(13,14)(15,16)/CRV:17.6/rA:17cCNCCOOSOOCCCCCCClCl/rB:s1;s2;s3;d4;s4;s2;d7;d7;s7;s10;d11;s12;d13;d10s14;s15;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9Cl2NO4S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.1505 |
Area: | 431.623 |
Solvation: | -3.64008 |
Coulombic: | -33.1428 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.143 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.74 |
LogP (Chemaxon): | 1.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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