ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5647326

Chemical ID:

5647326

Name [?]:

N-[(2-chlorophenyl)methyl]-3-nitro-aniline

SMILES [?]:

c1ccc(c(c1)CNc2cccc(c2)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C13H11ClN2O2/c14-13-7-2-1-4-10(13)9-15-11-5-3-6-12(8-11)16(17)18/h1-8,15H,9H2

InChi Info:

AuxInfo=1/0/N:1,2,11,6,10,12,3,14,7,5,9,13,4,18,8,15,16,17/E:(17,18)/CRV:16.5/rA:18nCCCCCCCNCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁ClN₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	4.68549
Area:	449.474
Solvation:	-6.55135
Coulombic:	-25.9484

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	262.691
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.77
LogP (Chemaxon):	3.87

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value