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Chemical ID: 5603131

c1ccc(cc1)C(=O)NCCCCCC(=O)NN=Cc2cccc(c2)[N+](=O)[O-]

Chemical ID:

5603131

Name [?]:

N-[5-[(3-nitrophenyl)methyleneaminocarbamoyl]pentyl]benzamide

SMILES [?]:

c1ccc(cc1)C(=O)NCCCCCC(=O)NN=Cc2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H22N4O4/c25-19(23-22-15-16-8-7-11-18(14-16)24(27)28)12-5-2-6-13-21-20(26)17-9-3-1-4-10-17/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,21,26)(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,12,2,6,13,11,22,21,3,5,23,14,10,25,19,20,4,24,15,7,9,18,17,26,16,8,27,28/E:(3,4)(9,10)(27,28)/CRV:24.5/rA:28nCCCCCCCONCCCCCCONNCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.41796
Area:	662.67
Solvation:	-10.1488
Coulombic:	-52.125

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	382.413
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.17
LogP (Chemaxon):	3.35

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