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Chemical ID: 4748489

Chemical ID:

4748489

Name [?]:

4-(2,5-dimethyl-4-nitro-pyrazol-3-yl)morpholine

SMILES [?]:

Cc1c(c(n(n1)C)N2CCOCC2)[N+](=O)[O-]

InChi [?]:

InChI=1/C9H14N4O3/c1-7-8(13(14)15)9(11(2)10-7)12-3-5-16-6-4-12/h3-6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,9,13,10,12,2,3,4,6,5,8,14,15,16,11/E:(3,4)(5,6)(14,15)/CRV:13.5/rA:16nCCCCNNCNCCOCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s4;s8;s9;s10;s11;s8s12;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₄N₄O₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	2.25494
Area:	378.161
Solvation:	-7.1991
Coulombic:	-34.0375

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	226.233
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.14
LogP (Chemaxon):	0.31

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