ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5859571

CC(C)C(C(=O)NN=Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccccc2Cl

Chemical ID:

5859571

Name [?]:

2-chloro-N-[2-methyl-1-[(4-nitrophenyl)methyleneaminocarbamoyl]propyl]-benzamide

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccccc2Cl

InChi [?]:

InChI=1/C19H19ClN4O4/c1-12(2)17(22-18(25)15-5-3-4-6-16(15)20)19(26)23-21-11-13-7-9-14(10-8-13)24(27)28/h3-12,17H,1-2H3,(H,22,25)(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,3,24,25,23,26,11,15,12,14,9,2,10,13,22,27,4,20,5,28,8,19,7,16,21,6,17,18/E:(1,2)(7,8)(9,10)(27,28)/CRV:24.5/rA:28cCCCCCONNCCCCCCCN+OO-NCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s4;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉ClN₄O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	6.0011
Area:	620.273
Solvation:	-9.50571
Coulombic:	-53.5514

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	402.831
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.74
LogP (Chemaxon):	4.05

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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