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Chemical ID: 4723557

Chemical ID:

4723557

Name [?]:

methyl 3-nitro-4-piperazin-1-yl-benzoate

SMILES [?]:

COC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCNCC2

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,6,7,16,18,15,19,10,5,8,9,3,17,14,11,4,12,13,2/E:(4,5)(6,7)(17,18)/CRV:15.5/rA:19nCOCOCCCCCCN+OO-NCCNCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s8;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	2.30086
Area:	441.484
Solvation:	-8.73624
Coulombic:	-44.0537

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