ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6413084

Cc1cccc(c1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

Chemical ID:

6413084

Name [?]:

[4-[[2-(3-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-bromobenzoate

SMILES [?]:

Cc1cccc(c1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C23H19BrN2O4/c1-16-3-2-4-21(13-16)29-15-22(27)26-25-14-17-5-11-20(12-6-17)30-23(28)18-7-9-19(24)10-8-18/h2-14H,15H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,4,3,5,16,20,25,29,26,28,17,19,7,14,9,2,15,24,27,18,6,10,22,30,13,12,11,23,8,21/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8345
Area:	680.358
Solvation:	-6.17448
Coulombic:	-46.8123

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	467.312
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.41
LogP (Chemaxon):	5.5

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