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Chemical ID: 4736748
Chemical ID:
4736748
Name [?]:
2-(2-carbamoyl-5-ethoxy-phenyl)sulfanylacetic acid
SMILES [?]:
CCOc1ccc(c(c1)SCC(=O)O)C(=O)N
InChi [?]:
InChI=1/C11H13NO4S/c1-2-16-7-3-4-8(11(12)15)9(5-7)17-6-10(13)14/h3-5H,2,6H2,1H3,(H2,12,15)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,9,11,4,7,8,12,15,17,13,14,16,3,10/E:(13,14)/rA:17nCCOCCCCCCSCCOOCON/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;d12;s12;s7;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO4S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.00315 |
Area: | 437.76 |
Solvation: | -4.94085 |
Coulombic: | -57.9551 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 255.291 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.11 |
LogP (Chemaxon): | 0.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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