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Chemical ID: 5192165

Chemical ID:

5192165

Name [?]:

1-nitro-4-(4-phenoxybutoxy)benzene

SMILES [?]:

c1ccc(cc1)OCCCCOc2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C16H17NO4/c18-17(19)14-8-10-16(11-9-14)21-13-5-4-12-20-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,9,10,3,5,15,17,14,18,8,11,16,4,13,19,20,21,7,12/E:(2,3)(6,7)(8,9)(10,11)(18,19)/CRV:17.5/rA:21nCCCCCCOCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇NO₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	4.05427
Area:	520.756
Solvation:	-8.96462
Coulombic:	-27.6835

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	287.311
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.15
LogP (Chemaxon):	3.87

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