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Chemical ID: 4123111
Chemical ID:
4123111
Name [?]:
2-(3-hydroxy-4-methoxy-phenyl)thiazolidine-4-carboxylic acid
SMILES [?]:
COc1ccc(cc1O)C2NC(CS2)C(=O)O
InChi [?]:
InChI=1/C11H13NO4S/c1-16-9-3-2-6(4-8(9)13)10-12-7(5-17-10)11(14)15/h2-4,7,10,12-13H,5H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,5,4,7,13,6,12,8,3,10,15,11,9,16,17,2,14/E:(14,15)/rA:17cCOCCCCCCOCNCCSCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s10s13;s12;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO4S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.60074 |
Area: | 427.884 |
Solvation: | -5.09635 |
Coulombic: | -59.1401 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 255.291 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.03 |
LogP (Chemaxon): | -1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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