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Chemical ID: 6380038

Cc1c(cccc1[N+](=O)[O-])C(=O)N2CCN(CC2)c3ccc(cc3)Cl

Chemical ID:

6380038

Name [?]:

[4-(4-chlorophenyl)piperazin-1-yl]-(2-methyl-3-nitro-phenyl)-methanone

SMILES [?]:

Cc1c(cccc1[N+](=O)[O-])C(=O)N2CCN(CC2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H18ClN3O3/c1-13-16(3-2-4-17(13)22(24)25)18(23)21-11-9-20(10-12-21)15-7-5-14(19)6-8-15/h2-8H,9-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,4,6,21,23,20,24,15,17,14,18,2,22,19,3,7,11,25,16,13,8,12,9,10/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:22.5/rA:25nCCCCCCCN+OO-CONCCNCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.01685
Area:	549.563
Solvation:	-7.72223
Coulombic:	-36.2028

Bond Count [?]

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

Chemical Properties

Molecular Weight:	359.807
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.0
LogP (Chemaxon):	4.08

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