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Chemical ID: 7404154

c1cc(ccc1C=C2C(=O)c3ccc(c(c3O2)CN4CCCCC4)O)[N+](=O)[O-]

Chemical ID:

7404154

Name [?]:

6-hydroxy-2-[(4-nitrophenyl)methylene]-7-(1-piperidylmethyl)benzofuran-3-one

SMILES [?]:

c1cc(ccc1C=C2C(=O)c3ccc(c(c3O2)CN4CCCCC4)O)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H20N2O5/c24-18-9-8-16-20(25)19(12-14-4-6-15(7-5-14)23(26)27)28-21(16)17(18)13-22-10-2-1-3-11-22/h4-9,12,24H,1-3,10-11,13H2

InChi Info:

AuxInfo=1/0/N:22,21,23,1,5,2,4,12,13,20,24,7,18,6,3,11,15,14,8,9,16,19,26,25,10,27,28,17/E:(2,3)(4,5)(6,7)(10,11)(26,27)/CRV:23.5/rA:28nCCCCCCCCCOCCCCCCOCNCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s15;s18;s19;s20;s21;s22;s19s23;s14;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O₅
All Atoms:	48
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.99137
Area:	570.567
Solvation:	-8.27279
Coulombic:	-51.2289

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	380.394
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.61
LogP (Chemaxon):	3.61

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value