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Chemical ID: 7085064

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCN4CCOCC4)O

Chemical ID:

7085064

Name [?]:

4-(3-ethoxybenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(3-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCN4CCOCC4)O

InChi [?]:

InChI=1/C26H29N3O7/c1-2-36-21-9-4-7-19(17-21)24(30)22-23(18-6-3-8-20(16-18)29(33)34)28(26(32)25(22)31)11-5-10-27-12-14-35-15-13-27/h3-4,6-9,16-17,23,31H,2,5,10-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,20,6,28,19,7,21,5,29,27,31,35,32,34,23,9,18,8,22,4,12,17,10,13,14,30,16,24,11,36,15,25,26,33,3/E:(12,13)(14,15)(33,34)/CRV:29.5/rA:36cCCOCCCCCCCOCCCONCCCCCCCN+OO-CCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s16;s27;s28;s29;s30;s31;s32;s33;s30s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₇
All Atoms:	65
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	6.45507
Area:	758.596
Solvation:	-12.5098
Coulombic:	-74.0061

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	495.524
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	3.12
LogP (Chemaxon):	-0.08

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