ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4732650

Chemical ID:

4732650

Name [?]:

2-[(4-nitrophenoxy)methyl]oxirane

SMILES [?]:

c1cc(ccc1[N+](=O)[O-])OCC2CO2

InChi [?]:

InChI=1/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2

InChi Info:

AuxInfo=1/0/N:1,5,2,4,11,13,6,3,12,7,8,9,10,14/E:(1,2)(3,4)(11,12)/CRV:10.5/rA:14cCCCCCCN+OO-OCCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;s12;s12s13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₉NO₄
All Atoms:	14
Heavy Atoms:	14
Chiral Atoms:	1

ZAP Information [?]

Total:	-0.209228
Area:	373.895
Solvation:	-9.5566
Coulombic:	-26.1929

Bond Count [?]

All:	15
Single:	11
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	195.172
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.34
LogP (Chemaxon):	1.48

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