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Chemical ID: 7020755

CC(=NNC(=O)CCCNC(=O)c1ccccc1Cl)c2ccc(cc2)[N+](=O)[O-]

Chemical ID:

7020755

Name [?]:

2-chloro-N-[3-[1-(4-nitrophenyl)ethylideneaminocarbamoyl]propyl]benzamide

SMILES [?]:

CC(=NNC(=O)CCCNC(=O)c1ccccc1Cl)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H19ClN4O4/c1-13(14-8-10-15(11-9-14)24(27)28)22-23-18(25)7-4-12-21-19(26)16-5-2-3-6-17(16)20/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,21,26)(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,15,16,8,14,17,7,21,25,22,24,9,2,20,23,13,18,5,11,19,10,3,4,26,6,12,27,28/E:(8,9)(10,11)(27,28)/CRV:24.5/rA:28nCCNNCOCCCNCOCCCCCCClCCCCCCN+OO-/rB:s1;w2;s3;s4;d5;s5;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s2;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉ClN₄O₄
All Atoms:	47
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.36604
Area:	663.808
Solvation:	-10.2292
Coulombic:	-51.2981

Bond Count [?]

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

Chemical Properties

Molecular Weight:	402.831
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.22
LogP (Chemaxon):	2.7

Name Annotations

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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