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Chemical ID: 6731213
Chemical ID:
6731213
Name [?]:
6-hydroxy-2-methyl-2-(1H-pyridin-5-yl)chroman-4-one
SMILES [?]:
CC1(CC(=O)c2cc(ccc2O1)O)c3ccc[nH+]c3
InChi [?]:
InChI=1/C15H13NO3/c1-15(10-3-2-6-16-9-10)8-13(18)12-7-11(17)4-5-14(12)19-15/h2-7,9,17H,8H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,16,15,9,10,17,7,3,19,14,8,6,4,11,2,18,13,5,12/rA:19cCCCCOCCCCCCOOCCCCN+C/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s8;s2;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14NO3+ |
All Atoms: | 33 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.9947 |
Area: | 420.899 |
Solvation: | -36.5172 |
Coulombic: | -21.7473 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 256.277 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.66 |
LogP (Chemaxon): | 1.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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