ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5619662

Chemical ID:

5619662

Name [?]:

5-nitro-2-phenoxy-benzonitrile

SMILES [?]:

c1ccc(cc1)Oc2ccc(cc2C#N)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H8N2O3/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,10,9,12,14,13,11,4,8,15,16,17,18,7/E:(2,3)(4,5)(16,17)/CRV:15.5/rA:18nCCCCCCOCCCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;t14;s11;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₈N₂O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	2.6369
Area:	426.343
Solvation:	-8.02167
Coulombic:	-21.6571

Bond Count [?]

All:	19
Single:	11
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	240.214
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.99
LogP (Chemaxon):	3.24

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