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Chemical ID: 6646916

c1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)c4cccc(c4)Br

Chemical ID:

6646916

Name [?]:

[1-[(3-bromobenzoyl)aminoiminomethyl]-2-naphthyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)c4cccc(c4)Br

InChi [?]:

InChI=1/C25H17BrN2O3/c26-20-11-6-10-19(15-20)24(29)28-27-16-22-21-12-5-4-7-17(21)13-14-23(22)31-25(30)18-8-2-1-3-9-18/h1-16H,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,6,15,16,27,14,3,5,26,28,17,12,11,30,20,13,4,25,29,18,19,10,23,7,31,21,22,24,8,9/E:(2,3)(8,9)/rA:31nCCCCCCCOOCCCCCCCCCCCNNCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s19;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₇BrN₂O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1871
Area:	632.724
Solvation:	-3.63103
Coulombic:	-42.8942

Bond Count [?]

All:	34
Single:	20
Double:	14
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	473.318
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.56
LogP (Chemaxon):	6.27

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