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Chemical ID: 5857924

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCOCC2)NC(=O)c3cccc(c3)Cl

Chemical ID:

5857924

Name [?]:

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

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCOCC2)NC(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C23H26ClN5O5/c1-15(2)21(26-22(30)17-4-3-5-18(24)13-17)23(31)27-25-14-16-6-7-19(20(12-16)29(32)33)28-8-10-34-11-9-28/h3-7,12-15,21H,8-11H2,1-2H3,(H,26,30)(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,3,30,29,31,11,12,20,24,21,23,15,33,9,2,10,28,32,13,14,4,26,5,34,8,25,7,19,16,27,6,17,18,22/E:(1,2)(8,9)(10,11)(32,33)/CRV:29.5/rA:34cCCCCCONNCCCCCCCN+OO-NCCOCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s22;s19s23;s4;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆ClN₅O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	6.17731
Area:	728.724
Solvation:	-12.0408
Coulombic:	-66.5582

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	487.936
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.55
LogP (Chemaxon):	3.97

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