Chemical ID: 6504889

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