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Chemical ID: 4716315

Chemical ID:

4716315

Name [?]:

N-benzyl-3-nitro-pyridin-2-amine

SMILES [?]:

c1ccc(cc1)CNc2c(cccn2)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H11N3O2/c16-15(17)11-7-4-8-13-12(11)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,2,6,12,3,5,11,13,7,4,10,9,14,8,15,16,17/E:(2,3)(5,6)(16,17)/CRV:15.5/rA:17nCCCCCCCNCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s10;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁N₃O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	3.7164
Area:	411.279
Solvation:	-6.56559
Coulombic:	-32.5127

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	229.235
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.27
LogP (Chemaxon):	3.39

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value