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Chemical ID: 7225256
Chemical ID:
7225256
Name [?]:
2-hydroxy-5-(1-hydroxy-2-methylammonio-ethyl)-phenolate
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
InChi Info:
AuxInfo=1/1/N:1,6,7,10,3,5,8,9,4,2,12,11,13/rA:13cCN+CCCCCCCCO-OO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;s4;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13NO3 |
All Atoms: | 26 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -47.5205 |
Area: | 359.967 |
Solvation: | -56.5197 |
Coulombic: | -3.94496 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 183.204 |
H-Bond Donors: | 4 |
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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