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Chemical ID: 5186916
Chemical ID:
5186916
Name [?]:
2-(benzyl-ethylsulfonyl-amino)acetic acid
SMILES [?]:
CCS(=O)(=O)N(Cc1ccccc1)CC(=O)O
InChi [?]:
InChI=1/C11H15NO4S/c1-2-17(15,16)12(9-11(13)14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,12,9,13,7,14,8,15,6,16,17,4,5,3/E:(4,5)(6,7)(13,14)(15,16)/CRV:17.6/rA:17cCCSOONCCCCCCCCCOO/rB:s1;s2;d3;d3;s3;s6;s7;s8;d9;s10;d11;d8s12;s6;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H15NO4S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.31258 |
Area: | 419.76 |
Solvation: | -3.18141 |
Coulombic: | -33.3226 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 257.307 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.11 |
LogP (Chemaxon): | 0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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