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Chemical ID: 5272210
Chemical ID:
5272210
Name [?]:
6-hydroxy-2-(4-pyridylmethylene)benzofuran-3-one
SMILES [?]:
c1cc2c(cc1O)OC(=Cc3ccncc3)C2=O
InChi [?]:
InChI=1/C14H9NO3/c16-10-1-2-11-12(8-10)18-13(14(11)17)7-9-3-5-15-6-4-9/h1-8,16H
InChi Info:
AuxInfo=1/0/N:1,2,12,16,13,15,10,5,11,6,3,4,9,17,14,7,18,8/E:(3,4)(5,6)/rA:18nCCCCCCOOCCCCCNCCCO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;w9;s10;s11;d12;s13;d14;d11s15;s3s9;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.08805 |
Area: | 417.104 |
Solvation: | -3.33954 |
Coulombic: | -37.5914 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 239.226 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.97 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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