ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3929936

Chemical ID:

3929936

Name [?]:

N-(6-butanoylamino-4-methyl-3-pyridyl)pyridine-4-carboxamide

SMILES [?]:

CCCC(=O)Nc1cc(c(cn1)NC(=O)c2ccncc2)C

InChi [?]:

InChI=1/C16H18N4O2/c1-3-4-15(21)20-14-9-11(2)13(10-18-14)19-16(22)12-5-7-17-8-6-12/h5-10H,3-4H2,1-2H3,(H,19,22)(H,18,20,21)

InChi Info:

AuxInfo=1/1/N:1,22,2,3,17,21,18,20,8,11,9,16,10,7,4,14,19,12,13,6,5,15/E:(5,6)(7,8)/rA:22nCCCCONCCCCCNNCOCCCNCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;s16;d17;s18;d19;d16s20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈N₄O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.01014
Area:	515.442
Solvation:	-4.8759
Coulombic:	-47.8365

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	298.34
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.1
LogP (Chemaxon):	1.34

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