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Chemical ID: 6504889
Chemical ID:
6504889
Name [?]:
[2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-methyl-ammonium
SMILES [?]:
C[NH2+]CC(c1ccc(c(c1)O)O)O
InChi [?]:
InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,6,7,10,3,5,8,9,4,2,12,11,13/rA:13cCN+CCCCCCCCOOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;s4;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14NO3+ |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -31.4792 |
Area: | 360.116 |
Solvation: | -40.4821 |
Coulombic: | -10.1118 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 184.212 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 4 |
XLogP: | 0.55 |
LogP (Chemaxon): | -0.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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