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Chemical ID: 4259614
Chemical ID:
4259614
Name [?]:
4,5-bis(hydroxymethyl)-2-methyl-1H-pyridin-3-ol
SMILES [?]:
Cc1c(c(c(c[nH+]1)CO)CO)O
InChi [?]:
InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,6,8,10,2,5,4,3,7,9,11,12/rA:12nCCCCCCN+COCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s4;s10;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H12NO3+ |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.9327 |
Area: | 325.615 |
Solvation: | -34.073 |
Coulombic: | -41.1042 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 170.186 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | -0.51 |
LogP (Chemaxon): | -0.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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