Chemical ID: 4736748

CCOc1ccc(c(c1)SCC(=O)O)C(=O)N
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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