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Chemical ID: 6917684
Chemical ID:
6917684
Name [?]:
5-hydroxy-4-(hydroxymethyl)-6-methyl-pyridine-3-carbaldehyde
SMILES [?]:
Cc1c(c(c(cn1)C=O)CO)O
InChi [?]:
InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,8,10,2,5,4,3,7,9,11,12/rA:12nCCCCCCNCOCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s4;s10;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H9NO3 |
All Atoms: | 21 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.10509 |
Area: | 324.169 |
Solvation: | -3.99914 |
Coulombic: | -43.2298 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 167.162 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | -0.01 |
LogP (Chemaxon): | -0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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