ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7705827

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)C(c3ccccc3)O)Br

Chemical ID:

7705827

Name [?]:

None

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)C(c3ccccc3)O)Br

InChi [?]:

InChI=1/C24H21BrN2O5/c1-2-31-20-11-8-17(9-12-20)24(30)32-21-13-10-19(25)14-18(21)15-26-27-23(29)22(28)16-6-4-3-5-7-16/h3-15,22,28H,2H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,28,27,29,26,30,6,8,15,5,9,14,17,19,25,7,18,16,4,13,24,22,10,32,20,21,31,23,11,3,12/E:(4,5)(6,7)(8,9)(11,12)/rA:32cCCOCCCCCCCOOCCCCCCCNNCOCCCCCCCOBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;w19;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s24;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁BrN₂O₅
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	10.7198
Area:	661.503
Solvation:	-5.81774
Coulombic:	-65.5866

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.45
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