ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6000002

Cc1ccccc1C(=O)N(CC=C)CC(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Br

Chemical ID:

6000002

Name [?]:

N-allyl-N-[[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-2-methyl-benzamide

SMILES [?]:

Cc1ccccc1C(=O)N(CC=C)CC(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Br

InChi [?]:

InChI=1/C26H27BrN4O3/c1-3-15-30(26(33)21-9-5-4-8-18(21)2)17-23(32)31-16-7-6-10-22(31)25-28-24(29-34-25)19-11-13-20(27)14-12-19/h3-5,8-9,11-14,22H,1,6-7,10,15-17H2,2H3

InChi Info:

AuxInfo=1/0/N:13,1,12,4,5,20,19,3,6,21,29,33,30,32,11,18,14,2,28,31,7,22,15,25,23,8,34,24,26,10,17,16,9,27/E:(11,12)(13,14)/rA:34cCCCCCCCCONCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s10;s14;d15;s15;s17;s18;s19;s20;s17s21;s22;d23;s24;d25;s23s26;s25;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇BrN₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6505
Area:	705.918
Solvation:	-3.99746
Coulombic:	-49.4734

Bond Count [?]

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

Chemical Properties

Molecular Weight:	523.422
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.55
LogP (Chemaxon):	5.05

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