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Chemical ID: 5421728
Chemical ID:
5421728
Name [?]:
2-[allyl-(3,4-dimethylphenyl)sulfonyl-amino]acetic acid
SMILES [?]:
Cc1ccc(cc1C)S(=O)(=O)N(CC=C)CC(=O)O
InChi [?]:
InChI=1/C13H17NO4S/c1-4-7-14(9-13(15)16)19(17,18)12-6-5-10(2)11(3)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:15,1,8,14,3,4,13,6,16,2,7,5,17,12,18,19,10,11,9/E:(15,16)(17,18)/CRV:19.6/rA:19cCCCCCCCCSOONCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;d9;s9;s12;s13;d14;s12;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.71899 |
Area: | 457.483 |
Solvation: | -2.71809 |
Coulombic: | -36.1206 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 283.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.98 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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