ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4951084

Chemical ID:

4951084

Name [?]:

1-methyl-3-[(5-nitro-2-furyl)methyleneamino]urea

SMILES [?]:

CNC(=O)NN=Cc1ccc(o1)[N+](=O)[O-]

InChi [?]:

InChI=1/C7H8N4O4/c1-8-7(12)10-9-4-5-2-3-6(15-5)11(13)14/h2-4H,1H3,(H2,8,10,12)

InChi Info:

AuxInfo=1/1/N:1,9,10,7,8,11,3,2,6,5,13,4,14,15,12/E:(13,14)/CRV:11.5/rA:15nCNCONNCCCCCON+OO-/rB:s1;s2;d3;s3;s5;w6;s7;d8;s9;d10;s8s11;s11;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₇H₈N₄O₄
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.278244
Area:	388.833
Solvation:	-9.99907
Coulombic:	-52.6424

Bond Count [?]

All:	15
Single:	10
Double:	5
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	212.163
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	0.56
LogP (Chemaxon):	0.33

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

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Chemical Mix	Source	External ID	Descriptor	Value