ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7208398

Chemical ID:

7208398

Name [?]:

(4-bromo-2,5-dimethyl-pyrazol-3-yl)-morpholino-methanone

SMILES [?]:

Cc1c(c(n(n1)C)C(=O)N2CCOCC2)Br

InChi [?]:

InChI=1/C10H14BrN3O2/c1-7-8(11)9(13(2)12-7)10(15)14-3-5-16-6-4-14/h3-6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,11,15,12,14,2,3,4,8,16,6,5,10,9,13/E:(3,4)(5,6)/rA:16nCCCCNNCCONCCOCCBr/rB:s1;s2;d3;s4;d2s5;s5;s4;d8;s8;s10;s11;s12;s13;s10s14;s3;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₄BrN₃O₂
All Atoms:	30
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.6204
Area:	399.731
Solvation:	-3.37287
Coulombic:	-29.1876

Bond Count [?]

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

Chemical Properties

Molecular Weight:	288.141
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	0.62
LogP (Chemaxon):	-0.15

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