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Chemical ID: 4726582

Chemical ID:

4726582

Name [?]:

3-nitro-N-phenethyl-pyridin-2-amine

SMILES [?]:

c1ccc(cc1)CCNc2c(cccn2)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H13N3O2/c17-16(18)12-7-4-9-14-13(12)15-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,6,13,3,5,12,7,14,8,4,11,10,15,9,16,17,18/E:(2,3)(5,6)(17,18)/CRV:16.5/rA:18nCCCCCCCCNCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s11;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	4.59932
Area:	438.096
Solvation:	-6.35308
Coulombic:	-32.8471

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	243.261
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.42
LogP (Chemaxon):	3.64

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value