ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3991640

Chemical ID:

3991640

Name [?]:

4-(1H-benzoimidazol-2-yl)aniline

SMILES [?]:

c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)N

InChi [?]:

InChI=1/C13H11N3/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,11,15,12,14,10,13,5,4,8,16,7,9/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/rA:16nCCCCCCNCNCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s8;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁N₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.09496
Area:	386.869
Solvation:	-1.57675
Coulombic:	-35.0172

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	209.247
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.45
LogP (Chemaxon):	3.06

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