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Chemical ID: 5680270
Chemical ID:
5680270
Name [?]:
[2-hydroxy-2-(3-hydroxyphenyl)-ethyl]-methyl-ammonium
SMILES [?]:
C[NH2+]CC(c1cccc(c1)O)O
InChi [?]:
InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,7,6,8,10,3,5,9,4,2,11,12/rA:12cCN+CCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s4;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14NO2+ |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -29.715 |
Area: | 345.04 |
Solvation: | -38.341 |
Coulombic: | 4.10485 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 168.213 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 3 |
XLogP: | 0.52 |
LogP (Chemaxon): | 0.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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