Chemical ID: 7225255

C[NH2+]CC(=O)c1ccc(c(c1)O)O
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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