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Chemical ID: 5871599

Chemical ID:

5871599

Name [?]:

methyl 5-nitro-2-piperazin-1-yl-benzoate

SMILES [?]:

COC(=O)c1cc(ccc1N2CCNCC2)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H15N3O4/c1-19-12(16)10-8-9(15(17)18)2-3-11(10)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,8,9,13,15,12,16,6,7,5,10,3,14,11,17,4,18,19,2/E:(4,5)(6,7)(17,18)/CRV:15.5/rA:19nCOCOCCCCCCNCCNCCN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s14;s11s15;s7;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅N₃O₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	2.93338
Area:	440.91
Solvation:	-8.08938
Coulombic:	-43.8878

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	265.265
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.34
LogP (Chemaxon):	1.25

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