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Chemical ID: 7019180

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])Cc4ccncc4)O)C

Chemical ID:

7019180

Name [?]:

4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(3-nitrophenyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])Cc4ccncc4)O)C

InChi [?]:

InChI=1/C25H21N3O5/c1-15-6-7-16(2)20(12-15)23(29)21-22(18-4-3-5-19(13-18)28(32)33)27(25(31)24(21)30)14-17-8-10-26-11-9-17/h3-13,22,30H,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,18,17,19,3,4,27,31,28,30,7,21,25,2,5,26,16,20,6,10,15,8,11,12,29,14,22,9,32,13,23,24/E:(8,9)(10,11)(32,33)/CRV:28.5/rA:33cCCCCCCCCOCCCONCCCCCCCN+OO-CCCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s14;s25;s26;d27;s28;d29;d26s30;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₅
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	5.20365
Area:	607.979
Solvation:	-9.99582
Coulombic:	-58.9218

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	443.451
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.3
LogP (Chemaxon):	2.95

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