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Chemical ID: 7128530

c1cc(c(cc1C=NNC(=O)C2CC[NH+](CC2)Cc3ccc(cc3Cl)F)[N+](=O)[O-])Cl

Chemical ID:

7128530

Name [?]:

1-[(2-chloro-4-fluoro-phenyl)methyl]-N-[(4-chloro-3-nitro-phenyl)methyleneamino]-3,4,5,6-tetrahydro-2H-pyridine-4-carboxamide

SMILES [?]:

c1cc(c(cc1C=NNC(=O)C2CC[NH+](CC2)Cc3ccc(cc3Cl)F)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C20H19Cl2FN4O3/c21-17-4-1-13(9-19(17)27(29)30)11-24-25-20(28)14-5-7-26(8-6-14)12-15-2-3-16(23)10-18(15)22/h1-4,9-11,14H,5-8,12H2,(H,25,28)/p+1

InChi Info:

AuxInfo=1/1/N:1,20,21,2,13,17,14,16,5,23,7,18,6,12,19,22,3,24,4,10,30,25,26,8,9,15,27,11,28,29/E:(5,6)(7,8)(29,30)/CRV:27.5/rA:30nCCCCCCCNNCOCCCN+CCCCCCCCCClFN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;s19;d20;s21;d22;d19s23;s24;s22;s4;d27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀Cl₂FN₄O₃₊
All Atoms:	50
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-28.1098
Area:	645.534
Solvation:	-44.2481
Coulombic:	4.3048

Bond Count [?]

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

Chemical Properties

Molecular Weight:	454.302
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.22
LogP (Chemaxon):	4.8

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