ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7707980

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2C=NNC(=O)C(c3ccccc3)O)Br

Chemical ID:

7707980

Name [?]:

None

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2C=NNC(=O)C(c3ccccc3)O)Br

InChi [?]:

InChI=1/C24H21BrN2O6/c1-31-20-10-8-16(13-21(20)32-2)24(30)33-19-11-9-18(25)12-17(19)14-26-27-23(29)22(28)15-6-4-3-5-7-15/h3-14,22,28H,1-2H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,10,29,28,30,27,31,5,16,4,15,18,7,20,26,6,19,17,14,3,8,25,23,11,33,21,22,32,24,12,2,9,13/E:(4,5)(6,7)/rA:33cCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCCOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s25;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁BrN₂O₆
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	8.73479
Area:	669.327
Solvation:	-7.99839
Coulombic:	-71.1888

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.68
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