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Chemical ID: 6671588
Chemical ID:
6671588
Name [?]:
2-amino-4-ethylsulfonyl-butanoic acid
SMILES [?]:
CCS(=O)(=O)CCC(C(=O)O)N
InChi [?]:
InChI=1/C6H13NO4S/c1-2-12(10,11)4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,8,9,12,10,11,4,5,3/E:(8,9)(10,11)/CRV:12.6/rA:12cCCSOOCCCCOON/rB:s1;s2;d3;d3;s3;s6;s7;s8;d9;s9;s8;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H13NO4S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.23995 |
Area: | 365.121 |
Solvation: | -3.88807 |
Coulombic: | -39.0789 |
Bond Count [?]
All: | 11 |
Single: | 8 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 195.238 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | -2.72 |
LogP (Chemaxon): | -3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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