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Chemical ID: 5180559
Chemical ID:
5180559
Name [?]:
2-amino-3-butylsulfanyl-propanoic acid
SMILES [?]:
CCCCSCC(C(=O)O)N
InChi [?]:
InChI=1/C7H15NO2S/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,6,7,8,11,9,10,5/E:(9,10)/rA:11cCCCCSCCCOON/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s7;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H15NO2S |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.33809 |
Area: | 371.57 |
Solvation: | -1.95116 |
Coulombic: | -40.5701 |
Bond Count [?]
All: | 10 |
Single: | 9 |
Double: | 1 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 177.266 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | -0.93 |
LogP (Chemaxon): | -1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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