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Chemical ID: 3996636

Chemical ID:

3996636

Name [?]:

1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

SMILES [?]:

Cc1ccc(c(c1)N2C(=O)CCC(=N2)C(=O)O)C

InChi [?]:

InChI=1/C13H14N2O3/c1-8-3-4-9(2)11(7-8)15-12(16)6-5-10(14-15)13(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,18,3,4,12,11,7,2,5,13,6,9,15,14,8,10,16,17/E:(17,18)/rA:18nCCCCCCCNCOCCCNCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s8d13;s13;d15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₂O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.48811
Area:	419.684
Solvation:	-3.00398
Coulombic:	-41.6768

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	246.262
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.67
LogP (Chemaxon):	2.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value