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Chemical ID: 5858859

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCCC2)NC(=O)c3ccc(cc3)Cl

Chemical ID:

5858859

Name [?]:

4-chloro-N-[2-methyl-1-[(3-nitro-4-pyrrolidin-1-yl-phenyl)methyleneaminocarbamoyl]propyl]-benzamide

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCCC2)NC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H26ClN5O4/c1-15(2)21(26-22(30)17-6-8-18(24)9-7-17)23(31)27-25-14-16-5-10-19(20(13-16)29(32)33)28-11-3-4-12-28/h5-10,13-15,21H,3-4,11-12H2,1-2H3,(H,26,30)(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,3,21,22,11,28,32,29,31,12,20,23,15,9,2,10,27,30,13,14,4,25,5,33,8,24,7,19,16,26,6,17,18/E:(1,2)(3,4)(6,7)(8,9)(11,12)(32,33)/CRV:29.5/rA:33cCCCCCONNCCCCCCCN+OO-NCCCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s19s22;s4;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆ClN₅O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	6.70309
Area:	714.659
Solvation:	-11.1634
Coulombic:	-58.347

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	471.937
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	5.45
LogP (Chemaxon):	4.64

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value