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Chemical ID: 5182521
Chemical ID:
5182521
Name [?]:
2-(methylsulfonyl-(p-tolylmethyl)amino)acetic acid
SMILES [?]:
Cc1ccc(cc1)CN(CC(=O)O)S(=O)(=O)C
InChi [?]:
InChI=1/C11H15NO4S/c1-9-3-5-10(6-4-9)7-12(8-11(13)14)17(2,15)16/h3-6H,7-8H2,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,17,3,7,4,6,8,10,2,5,11,9,12,13,15,16,14/E:(3,4)(5,6)(13,14)(15,16)/CRV:17.6/rA:17cCCCCCCCCNCCOOSOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s11;s9;d14;d14;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H15NO4S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.27309 |
Area: | 420.032 |
Solvation: | -4.2277 |
Coulombic: | -31.4123 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 257.307 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.19 |
LogP (Chemaxon): | 0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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