ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5898493

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3)[N+](=O)[O-])c4ccco4

Chemical ID:

5898493

Name [?]:

ethyl 1-[5-(2-furyl)-2-(4-nitrophenyl)-pyrazol-3-yl]carbonylpiperidine-4-carboxylate

SMILES [?]:

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3)[N+](=O)[O-])c4ccco4

InChi [?]:

InChI=1/C22H22N4O6/c1-2-31-22(28)15-9-11-24(12-10-15)21(27)19-14-18(20-4-3-13-32-20)23-25(19)16-5-7-17(8-6-16)26(29)30/h3-8,13-15H,2,9-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,30,29,20,24,21,23,7,11,8,10,31,15,6,19,22,16,14,28,12,4,17,9,18,25,13,5,26,27,3,32/E:(5,6)(7,8)(9,10)(11,12)(29,30)/CRV:26.5/rA:32nCCOCOCCCNCCCOCCCNNCCCCCCN+OO-CCCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s16;d28;s29;d30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	7.71343
Area:	672.745
Solvation:	-9.10519
Coulombic:	-60.1298

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.433
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.71
LogP (Chemaxon):	2.32

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