ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5183345

Chemical ID:

5183345

Name [?]:

1-ethyl-1-[(5-nitro-2-furyl)methyleneamino]urea

SMILES [?]:

CCN(C(=O)N)N=Cc1ccc(o1)[N+](=O)[O-]

InChi [?]:

InChI=1/C8H10N4O4/c1-2-11(8(9)13)10-5-6-3-4-7(16-6)12(14)15/h3-5H,2H2,1H3,(H2,9,13)

InChi Info:

AuxInfo=1/1/N:1,2,10,11,8,9,12,4,6,7,3,14,5,15,16,13/E:(14,15)/CRV:12.5/rA:16nCCNCONNCCCCCON+OO-/rB:s1;s2;s3;d4;s4;s3;w7;s8;d9;s10;d11;s9s12;s12;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₈H₁₀N₄O₄
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.718499
Area:	385.509
Solvation:	-10.3562
Coulombic:	-51.7948

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	226.19
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	0.36
LogP (Chemaxon):	0.68

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