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Chemical ID: 7175776

c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCC[NH+]4CCOCC4)O

Chemical ID:

7175776

Name [?]:

4-benzoyl-3-hydroxy-5-(3-nitrophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5H-pyrrol-2-one

SMILES [?]:

c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C24H25N3O6/c28-22(17-6-2-1-3-7-17)20-21(18-8-4-9-19(16-18)27(31)32)26(24(30)23(20)29)11-5-10-25-12-14-33-15-13-25/h1-4,6-9,16,21,29H,5,10-15H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,17,25,3,5,16,18,26,24,28,32,29,31,20,4,15,19,9,14,7,10,11,27,13,21,8,33,12,22,23,30/E:(2,3)(6,7)(12,13)(14,15)(31,32)/CRV:27.5/rA:33cCCCCCCCOCCCONCCCCCCCN+OO-CCCN+CCOCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;d11;s11;s9s13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;s13;s24;s25;s26;s27;s28;s29;s30;s27s31;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆N₃O₆₊
All Atoms:	59
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-28.8853
Area:	663.172
Solvation:	-45.4646
Coulombic:	-26.9431

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	452.48
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.78
LogP (Chemaxon):	-0.14

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value