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Chemical ID: 5793725

c1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)CNc3ccc4ccccc4c3)Br

Chemical ID:

5793725

Name [?]:

[4-bromo-2-[[2-(2-naphthylamino)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)CNc3ccc4ccccc4c3)Br

InChi [?]:

InChI=1/C26H20BrN3O3/c27-22-11-13-24(33-26(32)19-7-2-1-3-8-19)21(14-22)16-29-30-25(31)17-28-23-12-10-18-6-4-5-9-20(18)15-23/h1-16,28H,17H2,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,2,6,28,29,27,3,5,30,25,12,24,11,14,32,16,21,26,4,31,15,13,23,10,19,7,33,22,17,18,20,8,9/E:(2,3)(7,8)/rA:33nCCCCCCCOOCCCCCCCNNCOCNCCCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;w16;s17;s18;d19;s19;s21;s22;s23;d24;s25;s26;d27;s28;d29;d26s30;d23s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₀BrN₃O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.401
Area:	710.491
Solvation:	-4.36126
Coulombic:	-53.3803

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	502.359
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	6.97
LogP (Chemaxon):	5.87

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