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Chemical ID: 5862017

CC(C)CC(C(=O)NN=Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccc(cc2)Cl

Chemical ID:

5862017

Name [?]:

4-chloro-N-[3-methyl-1-[(4-nitrophenyl)methyleneaminocarbamoyl]butyl]-benzamide

SMILES [?]:

CC(C)CC(C(=O)NN=Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C20H21ClN4O4/c1-13(2)11-18(23-19(26)15-5-7-16(21)8-6-15)20(27)24-22-12-14-3-9-17(10-4-14)25(28)29/h3-10,12-13,18H,11H2,1-2H3,(H,23,26)(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,3,12,16,24,28,25,27,13,15,4,10,2,11,23,26,14,5,21,6,29,9,20,8,17,22,7,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:25.5/rA:29cCCCCCCONNCCCCCCCN+OO-NCOCCCCCCCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s5;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.80183
Area:	652.665
Solvation:	-9.5148
Coulombic:	-53.9333

Bond Count [?]

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

Chemical Properties

Molecular Weight:	416.858
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.52
LogP (Chemaxon):	4.37

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