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Chemical ID: 5859104

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N(C)C)NC(=O)c2cccc(c2)Cl

Chemical ID:

5859104

Name [?]:

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

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N(C)C)NC(=O)c2cccc(c2)Cl

InChi [?]:

InChI=1/C21H24ClN5O4/c1-13(2)19(24-20(28)15-6-5-7-16(22)11-15)21(29)25-23-12-14-8-9-17(26(3)4)18(10-14)27(30)31/h5-13,19H,1-4H3,(H,24,28)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,3,20,21,27,26,28,11,12,15,30,9,2,10,25,29,13,14,4,23,5,31,8,22,7,19,16,24,6,17,18/E:(1,2)(3,4)(30,31)/CRV:27.5/rA:31cCCCCCONNCCCCCCCN+OO-NCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s19;s4;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄ClN₅O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	5.94266
Area:	687.103
Solvation:	-11.2349
Coulombic:	-58.1841

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	445.899
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	4.95
LogP (Chemaxon):	4.31

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

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Chemical Mix	Source	External ID	Descriptor	Value