ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5568181

Chemical ID:

5568181

Name [?]:

5-nitro-2-styryl-aniline

SMILES [?]:

c1ccc(cc1)C=Cc2ccc(cc2N)[N+](=O)[O-]

InChi [?]:

InChI=1/C14H12N2O2/c15-14-10-13(16(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-10H,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,7,8,10,11,13,4,9,12,14,15,16,17,18/E:(2,3)(4,5)(17,18)/CRV:16.5/rA:18nCCCCCCCCCCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s11;d12;d9s13;s14;s12;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	4.09358
Area:	413.912
Solvation:	-6.25422
Coulombic:	-31.1757

Bond Count [?]

All:	19
Single:	11
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	240.257
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.4
LogP (Chemaxon):	3.43

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