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Chemical ID: 4813547

c1ccc(cc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

4813547

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H17N3O7/c28-22(17-8-12-19(13-9-17)27(33)34)20-21(16-6-10-18(11-7-16)26(31)32)25(24(30)23(20)29)14-15-4-2-1-3-5-15/h1-13,21,29H,14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,27,31,18,22,28,30,19,21,7,4,26,17,29,20,10,9,15,11,12,8,32,23,16,14,13,33,34,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)(33,34)/CRV:26.5,27.5/rA:34cCCCCCCCNCCCCOOCOCCCCCCN+OO-CCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;d23;s23;s9;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₇N₃O₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	0.317732
Area:	641.844
Solvation:	-15.7284
Coulombic:	-66.5467

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	459.408
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.45
LogP (Chemaxon):	3.91

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