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Chemical ID: 4645760

CCCOc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)OCC)c5cc(ccc5O2)Br

Chemical ID:

4645760

Name [?]:

None

SMILES [?]:

CCCOc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)OCC)c5cc(ccc5O2)Br

InChi [?]:

InChI=1/C27H27BrN2O3/c1-3-15-32-22-12-7-19(8-13-22)27-30-25(23-16-20(28)9-14-26(23)33-27)17-24(29-30)18-5-10-21(11-6-18)31-4-2/h5-14,16,25,27H,3-4,15,17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,24,18,22,7,9,29,19,21,6,10,30,3,27,14,17,8,28,20,5,26,15,13,31,11,33,16,12,23,4,32/E:(5,6)(7,8)(10,11)(12,13)/rA:33cCCCOCCCCCCCNCCCNCCCCCCOCCCCCCCCOBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s12d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s24;s13;s26;d27;s28;d29;d26s30;s11s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇BrN₂O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	3

ZAP Information [?]

Total:	12.1919
Area:	709.535
Solvation:	-5.54646
Coulombic:	-30.5656

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	507.419
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	7.24
LogP (Chemaxon):	6.5

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