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Chemical ID: 4632237

COc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccc(cc5)OCCO)Br

Chemical ID:

4632237

Name [?]:

None

SMILES [?]:

COc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccc(cc5)OCCO)Br

InChi [?]:

InChI=1/C25H23BrN2O4/c1-30-19-7-2-16(3-8-19)22-15-23-21-14-18(26)6-11-24(21)32-25(28(23)27-22)17-4-9-20(10-5-17)31-13-12-29/h2-11,14,23,25,29H,12-13,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,7,23,27,17,4,8,24,26,18,30,29,15,13,6,22,16,3,25,14,9,12,19,21,32,10,11,31,2,28,20/E:(2,3)(4,5)(7,8)(9,10)/rA:32cCOCCCCCCCNNCCCCCCCCOCCCCCCCOCCOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9s12;s12;s14;d15;s16;d17;d14s18;s19;s11s20;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;s30;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃BrN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	3

ZAP Information [?]

Total:	9.31214
Area:	673.396
Solvation:	-7.52275
Coulombic:	-45.3982

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	495.365
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.33
LogP (Chemaxon):	4.91

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