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Chemical ID: 4331886

c1cc(ccc1CN2CCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-])Cl

Chemical ID:

4331886

Name [?]:

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)-methanone

SMILES [?]:

c1cc(ccc1CN2CCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C18H18ClN3O3/c19-16-5-1-14(2-6-16)13-20-9-11-21(12-10-20)18(23)15-3-7-17(8-4-15)22(24)25/h1-8H,9-13H2

InChi Info:

AuxInfo=1/0/N:1,5,17,21,2,4,18,20,9,13,10,12,7,6,16,3,19,14,25,8,11,22,15,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:22.5/rA:25nCCCCCCCNCCNCCCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;s19;d22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈ClN₃O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	6.079
Area:	571.941
Solvation:	-8.21952
Coulombic:	-34.9524

Bond Count [?]

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

Chemical Properties

Molecular Weight:	359.807
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.31
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

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

Chemical Mix	Source	External ID	Descriptor	Value