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Chemical ID: 6925402

CC(=NNC(=O)C1CCN(CC1)Cc2ccc(cc2Cl)F)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6925402

Name [?]:

1-[(2-chloro-4-fluoro-phenyl)methyl]-N-[1-(4-nitrophenyl)ethylideneamino]piperidine-4-carboxamide

SMILES [?]:

CC(=NNC(=O)C1CCN(CC1)Cc2ccc(cc2Cl)F)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H22ClFN4O3/c1-14(15-3-6-19(7-4-15)27(29)30)24-25-21(28)16-8-10-26(11-9-16)13-17-2-5-18(23)12-20(17)22/h2-7,12,16H,8-11,13H2,1H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,15,23,27,16,24,26,8,12,9,11,18,13,2,22,7,14,17,25,19,5,20,21,3,4,10,28,6,29,30/E:(3,4)(6,7)(8,9)(10,11)(29,30)/CRV:27.5/rA:30nCCNNCOCCCNCCCCCCCCCClFCCCCCCN+OO-/rB:s1;w2;s3;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s16;d17;d14s18;s19;s17;s2;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂ClFN₄O₃
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.1024
Area:	662.183
Solvation:	-10.4522
Coulombic:	-38.3108

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	432.876
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.74
LogP (Chemaxon):	3.91

Name Annotations

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

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