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Chemical ID: 6646824

c1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

Chemical ID:

6646824

Name [?]:

[4-(benzamidoiminomethyl)phenyl] 4-bromobenzoate

SMILES [?]:

c1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C21H15BrN2O3/c22-18-10-8-17(9-11-18)21(26)27-19-12-6-15(7-13-19)14-23-24-20(25)16-4-2-1-3-5-16/h1-14H,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,13,17,22,26,23,25,14,16,11,12,4,21,24,15,7,19,27,10,9,8,20,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:27nCCCCCCCONNCCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅BrN₂O₃
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3901
Area:	603.905
Solvation:	-3.70748
Coulombic:	-41.8099

Bond Count [?]

All:	29
Single:	17
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	423.259
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.29
LogP (Chemaxon):	5.26

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

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Chemical Mix	Source	External ID	Descriptor	Value