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Chemical ID: 6917957
Chemical ID:
6917957
Name [?]:
2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid
SMILES [?]:
CC(=CCSCC(C(=O)O)N)C
InChi [?]:
InChI=1/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,12,3,4,6,2,7,8,11,9,10,5/E:(1,2)(10,11)/rA:12cCCCCSCCCOONC/rB:s1;d2;s3;s4;s5;s6;s7;d8;s8;s7;s2;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H15NO2S |
All Atoms: | 27 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.55484 |
Area: | 386.573 |
Solvation: | -2.1095 |
Coulombic: | -40.7133 |
Bond Count [?]
All: | 11 |
Single: | 9 |
Double: | 2 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 189.276 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | -1.27 |
LogP (Chemaxon): | -1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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