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Chemical ID: 4820304

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN4CCOCC4)O

Chemical ID:

4820304

Name [?]:

3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN4CCOCC4)O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,18,22,5,7,19,21,4,8,27,26,29,33,30,32,17,6,20,3,11,16,9,12,13,28,15,23,10,34,14,24,25,2,31/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(31,32)/CRV:27.5/rA:34cCOCCCCCCCOCCCONCCCCCCCN+OO-CCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s15;s26;s27;s28;s29;s30;s31;s28s32;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅N₃O₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	5.14846
Area:	705.388
Solvation:	-12.4862
Coulombic:	-74.0891

Bond Count [?]

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

Chemical Properties

Molecular Weight:	467.471
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	2.34
LogP (Chemaxon):	-0.07

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value