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Chemical ID: 4664648

Chemical ID:

4664648

Name [?]:

1-[(4-nitrophenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridine

SMILES [?]:

c1cc(ccc1C[NH+]2CCCCC2)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H16N2O2/c15-14(16)12-6-4-11(5-7-12)10-13-8-2-1-3-9-13/h4-7H,1-3,8-10H2/p+1

InChi Info:

AuxInfo=1/1/N:11,10,12,1,5,2,4,9,13,7,6,3,8,14,15,16/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:14.5/rA:16nCCCCCCCN+CCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇N₂O₂₊
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-29.3516
Area:	401.984
Solvation:	-39.4012
Coulombic:	20.755

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	221.276
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.41
LogP (Chemaxon):	2.61

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