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Chemical ID: 5097675
Chemical ID:
5097675
Name [?]:
2-amino-2-(2-methoxy-5-tert-butyl-phenyl)-acetic acid
SMILES [?]:
CC(C)(C)c1ccc(c(c1)C(C(=O)O)N)OC
InChi [?]:
InChI=1/C13H19NO3/c1-13(2,3)8-5-6-10(17-4)9(7-8)11(14)12(15)16/h5-7,11H,14H2,1-4H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,6,7,10,5,9,8,11,12,2,15,13,14,16/E:(1,2,3)(15,16)/rA:17cCCCCCCCCCCCCOONOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s11;s8;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.54804 |
Area: | 416.855 |
Solvation: | -2.87334 |
Coulombic: | -48.0082 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 237.295 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | -0.04 |
LogP (Chemaxon): | -0.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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