ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5154456

COc1ccc(cc1OCc2ccccc2)CN3CCN(CC3)C(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5154456

Name [?]:

[4-[(3-benzyloxy-4-methoxy-phenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)-methanone

SMILES [?]:

COc1ccc(cc1OCc2ccccc2)CN3CCN(CC3)C(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H27N3O5/c1-33-24-12-7-21(17-25(24)34-19-20-5-3-2-4-6-20)18-27-13-15-28(16-14-27)26(30)22-8-10-23(11-9-22)29(31)32/h2-12,17H,13-16,18-19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,12,16,5,27,31,28,30,4,19,23,20,22,7,17,10,11,6,26,29,3,8,24,18,21,32,25,33,34,2,9/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(31,32)/CRV:29.5/rA:34nCOCCCCCCOCCCCCCCCNCCNCCCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;s17;s18;s19;s20;s21;s18s22;s21;d24;s24;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	5.77727
Area:	718.499
Solvation:	-12.1852
Coulombic:	-49.1923

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	461.51
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.96
LogP (Chemaxon):	3.99

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