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Chemical ID: 7049549

c1cc(cc(c1)[N+](=O)[O-])C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCO5

Chemical ID:

7049549

Name [?]:

4-benzo[1,3]dioxol-5-ylcarbonyl-3-hydroxy-1-(3-morpholinopropyl)-5-(3-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C25H25N3O8/c29-23(17-5-6-19-20(14-17)36-15-35-19)21-22(16-3-1-4-18(13-16)28(32)33)27(25(31)24(21)30)8-2-7-26-9-11-34-12-10-26/h1,3-6,13-14,22,30H,2,7-12,15H2

InChi Info:

AuxInfo=1/0/N:1,17,2,6,29,30,18,16,20,24,21,23,4,33,35,3,28,5,31,32,11,10,26,12,13,19,15,7,27,25,14,8,9,22,36,34/E:(9,10)(11,12)(32,33)/CRV:28.5/rA:36cCCCCCCN+OO-CCCCONCCCNCCOCCOCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s20;s21;s22;s19s23;s12;s11;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₈
All Atoms:	61
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	4.04561
Area:	701.998
Solvation:	-13.5044
Coulombic:	-81.3124

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.481
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	2.54
LogP (Chemaxon):	-0.64

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