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Chemical ID: 5098076
Chemical ID:
5098076
Name [?]:
2-amino-2-(2-methoxy-3,5-dimethyl-phenyl)-propanoic acid
SMILES [?]:
Cc1cc(c(c(c1)C(C)(C(=O)O)N)OC)C
InChi [?]:
InChI=1/C12H17NO3/c1-7-5-8(2)10(16-4)9(6-7)12(3,13)11(14)15/h5-6H,13H2,1-4H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,9,15,3,7,2,4,6,5,10,8,13,11,12,14/E:(14,15)/rA:16cCCCCCCCCCCOONOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s8;d10;s10;s8;s5;s14;s4;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.09798 |
Area: | 384.639 |
Solvation: | -2.51801 |
Coulombic: | -47.6584 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 223.268 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | -0.68 |
LogP (Chemaxon): | -0.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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