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Chemical ID: 5103403
Chemical ID:
5103403
Name [?]:
2-amino-3-(5-bromo-2-thienyl)-propanoic acid
SMILES [?]:
c1cc(sc1CC(C(=O)O)N)Br
InChi [?]:
InChI=1/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,6,5,7,3,8,12,11,9,10,4/E:(10,11)/rA:12cCCCSCCCCOONBr/rB:s1;d2;s3;d1s4;s5;s6;s7;d8;s8;s7;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H8BrNO2S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.02226 |
Area: | 363.852 |
Solvation: | -2.07405 |
Coulombic: | -39.5845 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 250.114 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | -1.89 |
LogP (Chemaxon): | -1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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