ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4123090

Chemical ID:

4123090

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)c2[nH]c3ccccc3n2)N

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,11,12,6,3,10,13,5,4,9,14,7,16,8,15/E:(3,4)(7,8)(11,12)(15,16)/rA:16nCCCCCCCNCCCCCCNN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;d7s14;s4;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.88804
Area:	378.027
Solvation:	-1.56264
Coulombic:	-35.4603

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