Chemical ID: 4259614

Cc1c(c(c(c[nH+]1)CO)CO)O
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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