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Chemical ID: 7159470

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CC[NH+]4CCOCC4)O

Chemical ID:

7159470

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C24H25N3O7/c1-33-19-7-5-16(6-8-19)22(28)20-21(17-3-2-4-18(15-17)27(31)32)26(24(30)23(20)29)10-9-25-11-13-34-14-12-25/h2-8,15,21,29H,9-14H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,19,18,20,5,7,4,8,27,26,29,33,30,32,22,6,17,21,3,11,16,9,12,13,28,15,23,10,34,14,24,25,2,31/E:(5,6)(7,8)(11,12)(13,14)(31,32)/CRV:27.5/rA:34cCOCCCCCCCOCCCONCCCCCCCN+OO-CCN+CCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s15;s26;s27;s28;s29;s30;s31;s28s32;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆N₃O₇₊
All Atoms:	60
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-30.0126
Area:	686.838
Solvation:	-47.1836
Coulombic:	-31.7212

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.479
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.34
LogP (Chemaxon):	-0.07

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