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Chemical ID: 7132376

c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CC[NH+]4CCOCC4)O

Chemical ID:

7132376

Name [?]:

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

SMILES [?]:

c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C23H23N3O6/c27-21(17-4-2-1-3-5-17)19-20(16-6-8-18(9-7-16)26(30)31)25(23(29)22(19)28)11-10-24-12-14-32-15-13-24/h1-9,20,28H,10-15H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,16,20,17,19,25,24,27,31,28,30,15,4,18,9,14,7,10,11,26,13,21,8,32,12,22,23,29/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(30,31)/CRV:26.5/rA:32cCCCCCCCOCCCONCCCCCCCN+OO-CCN+CCOCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;d11;s11;s9s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s13;s24;s25;s26;s27;s28;s29;s26s30;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₃O₆₊
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-29.8755
Area:	651.183
Solvation:	-46.1551
Coulombic:	-25.4546

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.453
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.42
LogP (Chemaxon):	0.24

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