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Chemical ID: 5805380

c1cc(cc(c1)[N+](=O)[O-])C2C(=C(C(=O)N2CCCO)O)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5805380

Name [?]:

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

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C2C(=C(C(=O)N2CCCO)O)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H17N3O8/c24-10-2-9-21-17(13-3-1-4-15(11-13)23(30)31)16(19(26)20(21)27)18(25)12-5-7-14(8-6-12)22(28)29/h1,3-8,11,17,24,26H,2,9-10H2

InChi Info:

AuxInfo=1/0/N:1,17,2,6,24,28,25,27,16,18,4,23,3,26,5,11,10,21,12,13,15,29,7,19,22,20,14,30,31,8,9/E:(5,6)(7,8)(28,29)(30,31)/CRV:22.5,23.5/rA:31cCCCCCCN+OO-CCCCONCCCOOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s12;s11;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-1.03974
Area:	656.541
Solvation:	-17.4533
Coulombic:	-80.0679

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