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Chemical ID: 6644148

COc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Br

Chemical ID:

6644148

Name [?]:

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

SMILES [?]:

COc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Br

InChi [?]:

InChI=1/C23H19BrN2O5/c1-29-20-7-2-3-8-21(20)30-15-22(27)26-25-14-16-9-11-19(12-10-16)31-23(28)17-5-4-6-18(24)13-17/h2-14H,15H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,5,6,27,26,28,4,7,17,21,18,20,30,15,10,16,25,29,19,3,8,11,23,31,14,13,12,24,2,9,22/E:(9,10)(11,12)/rA:31nCOCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.74448
Area:	691.382
Solvation:	-8.54006
Coulombic:	-52.8492

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	483.311
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.62
LogP (Chemaxon):	4.78

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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