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Chemical ID: 5858683

Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])Cl

Chemical ID:

5858683

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C20H21ClN4O4/c1-12(2)18(23-19(26)15-7-4-13(3)5-8-15)20(27)24-22-11-14-6-9-16(21)17(10-14)25(28)29/h4-12,18H,1-3H3,(H,23,26)(H,24,27)

InChi Info:

AuxInfo=1/1/N:13,14,1,3,7,21,4,6,22,25,19,12,2,20,5,23,24,11,8,15,29,18,10,17,26,9,16,27,28/E:(1,2)(4,5)(7,8)(28,29)/CRV:25.5/rA:29cCCCCCCCCONCCCCCONNCCCCCCCN+OO-Cl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s11;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁ClN₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	6.19396
Area:	644.848
Solvation:	-9.92723
Coulombic:	-52.2944

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	416.858
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.18
LogP (Chemaxon):	4.51

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