ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6482102

Chemical ID:

6482102

Name [?]:

4-(3-phenyl-1H-pyrazol-4-yl)pyridine

SMILES [?]:

c1ccc(cc1)c2c(c[nH]n2)c3ccncc3

InChi [?]:

InChI=1/C14H11N3/c1-2-4-12(5-3-1)14-13(10-16-17-14)11-6-8-15-9-7-11/h1-10H,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,13,17,14,16,9,12,4,8,7,15,10,11/E:(2,3)(4,5)(6,7)(8,9)/rA:17nCCCCCCCCCNNCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s8;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.46056
Area:	392.726
Solvation:	-2.35759
Coulombic:	-15.8007

Bond Count [?]

All:	19
Single:	11
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	221.257
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	3.26
LogP (Chemaxon):	2.83

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