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Chemical ID: 7225255
Chemical ID:
7225255
Name [?]:
[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]-methyl-ammonium
SMILES [?]:
C[NH2+]CC(=O)c1ccc(c(c1)O)O
InChi [?]:
InChI=1/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,7,8,11,3,6,9,10,4,2,13,12,5/rA:13nCN+CCOCCCCCCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s9;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12NO3+ |
All Atoms: | 25 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.1817 |
Area: | 355.42 |
Solvation: | -40.0672 |
Coulombic: | 0.043132 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 182.197 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 0.77 |
LogP (Chemaxon): | -0.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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