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Chemical ID: 4719650

Chemical ID:

4719650

Name [?]:

N-[(4-methoxyphenyl)methyl]-3-nitro-pyridin-2-amine

SMILES [?]:

COc1ccc(cc1)CNc2c(cccn2)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H13N3O3/c1-19-11-6-4-10(5-7-11)9-15-13-12(16(17)18)3-2-8-14-13/h2-8H,9H2,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,14,13,5,7,4,8,15,9,6,3,12,11,16,10,17,18,19,2/E:(4,5)(6,7)(17,18)/CRV:16.5/rA:19nCOCCCCCCCNCCCCCNN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s12;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.28
Area:	448.201
Solvation:	-7.92503
Coulombic:	-38.7228

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	259.261
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.18
LogP (Chemaxon):	3.13

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