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Chemical ID: 5535886

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

Chemical ID:

5535886

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C23H28N4O6/c1-14(2)21(25-22(28)17-7-6-8-18(12-17)27(30)31)23(29)26-24-13-16-9-10-19(33-15(3)4)20(11-16)32-5/h6-15,21H,1-5H3,(H,25,28)(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,3,20,21,17,27,26,28,11,12,15,30,9,2,19,10,25,29,13,14,4,23,5,8,22,7,31,24,6,32,33,16,18/E:(1,2)(3,4)(30,31)/CRV:27.5/rA:33cCCCCCONNCCCCCCCOCOCCCNCOCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s19;s19;s4;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	5.07309
Area:	716.78
Solvation:	-12.8464
Coulombic:	-65.7544

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	456.492
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.56
LogP (Chemaxon):	3.78

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