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Chemical ID: 6830918

c1cc(ccc1C2C(=C(c3ccc(cc3)[N+](=O)[O-])O)C(=O)C(=O)N2CCCO)[N+](=O)[O-]

Chemical ID:

6830918

Name [?]:

4-[hydroxy-(4-nitrophenyl)-methylene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)-pyrrolidine-2,3-dione

SMILES [?]:

c1cc(ccc1C2C(=C(c3ccc(cc3)[N+](=O)[O-])O)C(=O)C(=O)N2CCCO)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H17N3O8/c24-11-1-10-21-17(12-2-6-14(7-3-12)22(28)29)16(19(26)20(21)27)18(25)13-4-8-15(9-5-13)23(30)31/h2-9,17,24-25H,1,10-11H2

InChi Info:

AuxInfo=1/0/N:26,1,5,11,15,2,4,12,14,25,27,6,10,3,13,8,7,9,20,22,24,29,16,28,19,21,23,30,31,17,18/E:(2,3)(4,5)(6,7)(8,9)(28,29)(30,31)/CRV:22.5,23.5/rA:31cCCCCCCCCCCCCCCCN+OO-OCOCONCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s9;s8;d20;s20;d22;s7s22;s24;s25;s26;s27;s3;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇N₃O₈
All Atoms:	48
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-0.824161
Area:	627.571
Solvation:	-16.5134
Coulombic:	-81.8334

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	427.364
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	1.74
LogP (Chemaxon):	1.29

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