ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6660487

Chemical ID:

6660487

Name [?]:

5-nitro-N-phenyl-pyridin-2-amine

SMILES [?]:

c1ccc(cc1)Nc2ccc(cn2)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H9N3O2/c15-14(16)10-6-7-11(12-8-10)13-9-4-2-1-3-5-9/h1-8H,(H,12,13)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,10,9,12,4,11,8,13,7,14,15,16/E:(2,3)(4,5)(15,16)/CRV:14.5/rA:16nCCCCCCNCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₉N₃O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	2.97264
Area:	389.177
Solvation:	-6.75679
Coulombic:	-28.9117

Bond Count [?]

All:	17
Single:	10
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	215.208
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.48
LogP (Chemaxon):	2.64

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