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Chemical ID: 4652146

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

Chemical ID:

4652146

Name [?]:

None

SMILES [?]:

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

InChi [?]:

InChI=1/C28H27BrN2O3/c1-3-15-32-22-10-5-19(6-11-22)25-18-26-24-17-21(29)9-14-27(24)34-28(31(26)30-25)20-7-12-23(13-8-20)33-16-4-2/h3,5-14,17,26,28H,1,4,15-16,18H2,2H3

InChi Info:

AuxInfo=1/0/N:26,1,25,2,18,22,7,9,30,19,21,6,10,31,24,3,28,14,17,8,29,20,5,27,15,13,32,11,34,16,12,23,4,33/E:(5,6)(7,8)(10,11)(12,13)/rA:34cCCCOCCCCCCCNCCCNCCCCCCOCCCCCCCCCOBr/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;d25;s13;s27;d28;s29;d30;d27s31;s11s32;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇BrN₂O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	3

ZAP Information [?]

Total:	12.7278
Area:	732.934
Solvation:	-5.59558
Coulombic:	-32.2713

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	519.43
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	7.44
LogP (Chemaxon):	6.9

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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