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Chemical ID: 5805379

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

Chemical ID:

5805379

Name [?]:

3-hydroxy-1-(3-hydroxypropyl)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

c1cc(ccc1C2C(=C(C(=O)N2CCCO)O)C(=O)c3ccc(cc3)[N+](=O)[O-])[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/h2-9,17,24,26H,1,10-11H2

InChi Info:

AuxInfo=1/0/N:14,1,5,21,25,2,4,22,24,13,15,6,20,3,23,8,7,18,9,10,12,29,26,16,19,17,11,30,31,27,28/E:(2,3)(4,5)(6,7)(8,9)(28,29)(30,31)/CRV:22.5,23.5/rA:31cCCCCCCCCCCONCCCOOCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s7s10;s12;s13;s14;s15;s9;s8;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s3;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-0.736309
Area:	657.052
Solvation:	-17.1626
Coulombic:	-80.6594

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	427.364
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	2.39
LogP (Chemaxon):	1.74

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