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Chemical ID: 3967803

Cn1cc2c3c1cccc3C4(CC(CN(C4C2)C)COC(=O)c5cc(cnc5)Br)OC

Chemical ID:

3967803

Name [?]:

None

SMILES [?]:

Cn1cc2c3c1cccc3C4(CC(CN(C4C2)C)COC(=O)c5cc(cnc5)Br)OC

InChi [?]:

InChI=1/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,31,8,9,7,24,17,12,28,26,14,3,19,13,23,4,25,10,6,16,5,21,11,29,27,2,15,22,30,20/rA:31cCNCCCCCCCCCCCCNCCCCOCOCCCCNCBrOC/rB:s1;s2;d3;s4;s2s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s14;s11s15;s4s16;s15;s13;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s25;s11;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆BrN₃O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	4

ZAP Information [?]

Total:	11.3506
Area:	635.885
Solvation:	-4.54651
Coulombic:	-43.5996

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	484.386
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.31
LogP (Chemaxon):	3.24

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