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Chemical ID: 4740383

c1cc(c(c(c1)Cl)C(=O)N2CCN(CC2)c3ccc(cn3)[N+](=O)[O-])Cl

Chemical ID:

4740383

Name [?]:

(2,6-dichlorophenyl)-[4-(5-nitro-2-pyridyl)piperazin-1-yl]-methanone

SMILES [?]:

c1cc(c(c(c1)Cl)C(=O)N2CCN(CC2)c3ccc(cn3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C16H14Cl2N4O3/c17-12-2-1-3-13(18)15(12)16(23)21-8-6-20(7-9-21)14-5-4-11(10-19-14)22(24)25/h1-5,10H,6-9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,18,17,12,14,11,15,20,19,3,5,16,4,8,25,7,21,13,10,22,9,23,24/E:(2,3)(6,7)(8,9)(12,13)(17,18)(24,25)/CRV:22.5/rA:25nCCCCCCClCONCCNCCCCCCCNN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;d17;s18;d19;d16s20;s19;d22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄Cl₂N₄O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	5.80855
Area:	550.972
Solvation:	-7.96575
Coulombic:	-41.2915

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	381.213
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.87
LogP (Chemaxon):	3.52

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value