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Chemical ID: 7030189

c1cc(ccc1C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc5c(c4)OCCO5)[N+](=O)[O-]

Chemical ID:

7030189

Name [?]:

4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-nitrophenyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

c1cc(ccc1C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc5c(c4)OCCO5)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H19N3O7/c29-23(17-3-6-19-20(13-17)35-12-11-34-19)21-22(16-1-4-18(5-2-16)28(32)33)27(25(31)24(21)30)14-15-7-9-26-10-8-15/h1-10,13,22,30H,11-12,14H2

InChi Info:

AuxInfo=1/0/N:1,5,24,2,4,25,15,19,16,18,31,30,28,13,14,6,23,3,26,27,8,7,21,9,10,17,12,33,22,20,11,34,35,32,29/E:(1,2)(4,5)(7,8)(9,10)(32,33)/CRV:28.5/rA:35cCCCCCCCCCCONCCCCNCCOCOCCCCCCOCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s7s10;s12;s13;s14;d15;s16;d17;d14s18;s9;s8;d21;s21;s23;d24;s25;d26;d23s27;s27;s29;s30;s26s31;s3;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉N₃O₇
All Atoms:	54
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	4.25348
Area:	648.526
Solvation:	-11.9597
Coulombic:	-74.0721

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	473.434
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.05
LogP (Chemaxon):	1.17

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