ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7104903

Chemical ID:

7104903

Name [?]:

N-[(3-nitrophenyl)methyl]hexan-1-amine

SMILES [?]:

CCCCCCNCc1cccc(c1)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H20N2O2/c1-2-3-4-5-9-14-11-12-7-6-8-13(10-12)15(16)17/h6-8,10,14H,2-5,9,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,4,5,11,10,12,6,14,8,9,13,7,15,16,17/E:(16,17)/CRV:15.5/rA:17nCCCCCCNCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀N₂O₂
All Atoms:	37
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	5.47022
Area:	473.805
Solvation:	-6.37491
Coulombic:	-23.0296

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	236.31
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.79
LogP (Chemaxon):	3.53

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