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Chemical ID: 7105176

Chemical ID:

7105176

Name [?]:

1-(3-nitrophenyl)-N-(4-pyridylmethyl)methanamine

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])CNCc2ccncc2

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,2,6,14,18,15,17,4,12,10,13,3,5,16,11,7,8,9/E:(4,5)(6,7)(17,18)/CRV:16.5/rA:18nCCCCCCN+OO-CNCCCCNCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O₂
All Atoms:	31
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	3.83105
Area:	452.645
Solvation:	-7.48509
Coulombic:	-25.8881

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:	1.76
LogP (Chemaxon):	1.99

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