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Chemical ID: 5758530
Chemical ID:
5758530
Name [?]:
3-amino-3-(4-tert-butylphenyl)-propanoic acid
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(CC(=O)O)N
InChi [?]:
InChI=1/C13H19NO2/c1-13(2,3)10-6-4-9(5-7-10)11(14)8-12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,9,6,10,12,8,5,11,13,2,16,14,15/E:(1,2,3)(4,5)(6,7)(15,16)/rA:16cCCCCCCCCCCCCCOON/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s11;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.02624 |
Area: | 415.915 |
Solvation: | -2.37164 |
Coulombic: | -39.4679 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 221.296 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.6 |
LogP (Chemaxon): | 0.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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