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Chemical ID: 4210090

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCN(C)C)O

Chemical ID:

4210090

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCN(C)C)O

InChi [?]:

InChI=1/C22H23N3O5/c1-14-7-9-15(10-8-14)20(26)18-19(16-5-4-6-17(13-16)25(29)30)24(12-11-23(2)3)22(28)21(18)27/h4-10,13,19,27H,11-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,28,29,18,17,19,3,7,4,6,26,25,21,2,5,16,20,10,15,8,11,12,27,14,22,9,30,13,23,24/E:(2,3)(7,8)(9,10)(29,30)/CRV:25.5/rA:30cCCCCCCCCOCCCONCCCCCCCN+OO-CCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s14;s25;s26;s27;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	6.69327
Area:	645.073
Solvation:	-9.43355
Coulombic:	-60.2464

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	409.435
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.26
LogP (Chemaxon):	0.08

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