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Chemical ID: 7701051

CCOc1cc(c(cc1OCC(=O)N)Br)CNC23CC4CC(C2)CC(C4)C3

Chemical ID:

7701051

Name [?]:

None

SMILES [?]:

CCOc1cc(c(cc1OCC(=O)N)Br)CNC23CC4CC(C2)CC(C4)C3

InChi [?]:

InChI=1/C21H29BrN2O3/c1-2-26-18-6-16(17(22)7-19(18)27-12-20(23)25)11-24-21-8-13-3-14(9-21)5-15(4-13)10-21/h6-7,13-15,24H,2-5,8-12H2,1H3,(H2,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,21,24,26,5,8,23,19,27,16,11,22,20,25,6,7,4,9,12,18,15,14,17,13,3,10/E:(3,4,5)(8,9,10)(13,14,15)/rA:27nCCOCCCCCCOCCONBrCNCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s7;s6;s16;s17;s18;s19;s20;s21;s18s22;s22;s24;s20s25;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₉BrN₂O₃
All Atoms:	56
Heavy Atoms:	27
Chiral Atoms:	None

ZAP Information [?]

Total:	8.50745
Area:	594.154
Solvation:	-6.34641
Coulombic:	-47.7753

Bond Count [?]

All:	30
Single:	26
Double:	4
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.85
LogP (Chemaxon):	None

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