ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4784002

Chemical ID:

4784002

Name [?]:

4-diethylamino-3-nitro-benzonitrile

SMILES [?]:

CCN(CC)c1ccc(cc1[N+](=O)[O-])C#N

InChi [?]:

InChI=1/C11H13N3O2/c1-3-13(4-2)10-6-5-9(8-12)7-11(10)14(15)16/h5-7H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,8,7,10,15,9,6,11,16,3,12,13,14/E:(1,2)(3,4)(15,16)/CRV:14.5/rA:16nCCNCCCCCCCCN+OO-CN/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s11;d12;s12;s9;t15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃N₃O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	1.62943
Area:	401.174
Solvation:	-8.39993
Coulombic:	-19.1195

Bond Count [?]

All:	16
Single:	11
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	219.24
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.57
LogP (Chemaxon):	2.76

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