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Chemical ID: 6646685

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccccc3CC=C)Br

Chemical ID:

6646685

Name [?]:

[2-[[2-(2-allylphenoxy)acetyl]aminoiminomethyl]-4-bromo-phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccccc3CC=C)Br

InChi [?]:

InChI=1/C26H23BrN2O4/c1-3-6-19-7-4-5-8-23(19)32-17-25(30)29-28-16-21-15-22(27)13-14-24(21)33-26(31)20-11-9-18(2)10-12-20/h3-5,7-16H,1,6,17H2,2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:32,1,31,27,26,30,28,25,3,7,4,6,13,12,15,17,22,2,29,5,16,14,24,11,20,8,33,18,19,21,9,23,10/E:(9,10)(11,12)/rA:33nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;s30;d31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃BrN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5408
Area:	726.748
Solvation:	-5.62786
Coulombic:	-49.3442

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	507.376
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.49
LogP (Chemaxon):	6.55

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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