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Chemical ID: 4122185
Chemical ID:
4122185
Name [?]:
2-[2-amino-4-(4-ethylphenyl)-thiazol-5-yl]acetic acid
SMILES [?]:
CCc1ccc(cc1)c2c(sc(n2)N)CC(=O)O
InChi [?]:
InChI=1/C13H14N2O2S/c1-2-8-3-5-9(6-4-8)12-10(7-11(16)17)18-13(14)15-12/h3-6H,2,7H2,1H3,(H2,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,15,3,6,10,16,9,12,14,13,17,18,11/E:(3,4)(5,6)(16,17)/rA:18nCCCCCCCCCCSCNNCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s10;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2O2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.62978 |
Area: | 443.165 |
Solvation: | -2.44936 |
Coulombic: | -48.9842 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 262.329 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 1.99 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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