ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7701918

Cc1cccc(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(C)Oc3ccc(cc3)Br

Chemical ID:

7701918

Name [?]:

None

SMILES [?]:

Cc1cccc(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(C)Oc3ccc(cc3)Br

InChi [?]:

InChI=1/C24H21BrN2O4/c1-16-4-3-5-19(14-16)24(29)31-22-10-6-18(7-11-22)15-26-27-23(28)17(2)30-21-12-8-20(25)9-13-21/h3-15,17H,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,23,4,3,5,13,15,27,29,12,16,26,30,7,17,2,22,14,6,28,25,11,20,8,31,18,19,21,9,24,10/E:(6,7)(8,9)(10,11)(12,13)/rA:31cCCCCCCCCOOCCCCCCCNNCOCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁BrN₂O₄
All Atoms:	52
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	11.5708
Area:	688.933
Solvation:	-5.65252
Coulombic:	-47.9979

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.94
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