ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4268001

Chemical ID:

4268001

Name [?]:

3-phenyl-N-(4-pyridyl)prop-2-enamide

SMILES [?]:

c1ccc(cc1)C=CC(=O)Nc2ccncc2

InChi [?]:

InChI=1/C14H12N2O/c17-14(16-13-8-10-15-11-9-13)7-6-12-4-2-1-3-5-12/h1-11H,(H,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,7,8,13,17,14,16,4,12,9,15,11,10/E:(2,3)(4,5)(8,9)(10,11)/rA:17nCCCCCCCCCONCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.32679
Area:	404.989
Solvation:	-2.79794
Coulombic:	-26.0559

Bond Count [?]

All:	18
Single:	10
Double:	8
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	224.258
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.01
LogP (Chemaxon):	2.38

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value