ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6339356

COc1ccc(cc1OCc2ccccc2)CN3CCN(CC3)C(=O)c4cccc(c4)Cl

Chemical ID:

6339356

Name [?]:

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

SMILES [?]:

COc1ccc(cc1OCc2ccccc2)CN3CCN(CC3)C(=O)c4cccc(c4)Cl

InChi [?]:

InChI=1/C26H27ClN2O3/c1-31-24-11-10-21(16-25(24)32-19-20-6-3-2-4-7-20)18-28-12-14-29(15-13-28)26(30)22-8-5-9-23(27)17-22/h2-11,16-17H,12-15,18-19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,28,12,16,27,29,5,4,19,23,20,22,7,31,17,10,11,6,26,30,3,8,24,32,18,21,25,2,9/E:(3,4)(6,7)(12,13)(14,15)/rA:32nCOCCCCCCOCCCCCCCCNCCNCCCOCCCCCCCl/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;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇ClN₂O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3025
Area:	705.519
Solvation:	-6.33544
Coulombic:	-39.3995

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	450.957
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.82
LogP (Chemaxon):	4.56

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