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Chemical ID: 7236627
Chemical ID:
7236627
Name [?]:
[2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]-tert-butyl-ammonium
SMILES [?]:
CC(C)(C)[NH2+]CC(c1cc(cc(c1)O)O)O
InChi [?]:
InChI=1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,9,13,11,6,8,10,12,7,2,5,15,14,16/E:(1,2,3)(4,5)(9,10)(14,15)/rA:16cCCCCN+CCCCCCCCOOO/rB:s1;s2;s2;s2;s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s10;s7;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20NO3+ |
All Atoms: | 36 |
Heavy Atoms: | 16 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -26.1911 |
Area: | 423.595 |
Solvation: | -36.781 |
Coulombic: | -11.3058 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.42 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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