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Chemical ID: 4949020

Chemical ID:

4949020

Name [?]:

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

SMILES [?]:

c1cc(oc1C=NN(CCCO)C(=O)N)[N+](=O)[O-]

InChi [?]:

InChI=1/C9H12N4O5/c10-9(15)12(4-1-5-14)11-6-7-2-3-8(18-7)13(16)17/h2-3,6,14H,1,4-5H2,(H2,10,15)

InChi Info:

AuxInfo=1/1/N:10,1,2,9,11,6,5,3,13,15,7,8,16,12,14,17,18,4/E:(16,17)/CRV:13.5/rA:18nCCCOCCNNCCCOCONN+OO-/rB:s1;d2;s3;d1s4;s5;w6;s7;s8;s9;s10;s11;s8;d13;s13;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₂N₄O₅
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.836719
Area:	434.461
Solvation:	-11.6982
Coulombic:	-67.9333

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	256.216
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	-0.42
LogP (Chemaxon):	-0.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value