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Chemical ID: 4402059

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCOC)O

Chemical ID:

4402059

Name [?]:

3-hydroxy-1-(2-methoxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCOC)O

InChi [?]:

InChI=1/C21H20N2O6/c1-13-3-5-15(6-4-13)19(24)17-18(14-7-9-16(10-8-14)23(27)28)22(11-12-29-2)21(26)20(17)25/h3-10,18,25H,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,28,3,7,4,6,17,21,18,20,25,26,2,16,5,19,10,15,8,11,12,14,22,9,29,13,23,24,27/E:(3,4)(5,6)(7,8)(9,10)(27,28)/CRV:23.5/rA:29cCCCCCCCCOCCCONCCCCCCCN+OO-CCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s14;s25;s26;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O₆
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	5.30163
Area:	612.581
Solvation:	-10.0129
Coulombic:	-63.4025

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	396.393
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.21
LogP (Chemaxon):	2.48

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