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Chemical ID: 5100523
Chemical ID:
5100523
Name [?]:
3-amino-3-(2-methoxy-4,5-dimethyl-phenyl)-propanoic acid
SMILES [?]:
Cc1cc(c(cc1C)OC)C(CC(=O)O)N
InChi [?]:
InChI=1/C12H17NO3/c1-7-4-9(10(13)6-12(14)15)11(16-3)5-8(7)2/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,8,10,3,6,12,2,7,4,11,5,13,16,14,15,9/E:(14,15)/rA:16cCCCCCCCCOCCCCOON/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s4;s11;s12;d13;s13;s11;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.11523 |
Area: | 408.347 |
Solvation: | -3.09343 |
Coulombic: | -45.5887 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 223.268 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.58 |
LogP (Chemaxon): | -0.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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