ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5228936

Chemical ID:

5228936

Name [?]:

(3-phenyl-2H-azirin-2-yl)methyl 4-bromobenzoate

SMILES [?]:

c1ccc(cc1)C2=NC2COC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C16H12BrNO2/c17-13-8-6-12(7-9-13)16(19)20-10-14-15(18-14)11-4-2-1-3-5-11/h1-9,14H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,15,19,16,18,10,4,14,17,9,7,12,20,8,13,11/E:(2,3)(4,5)(6,7)(8,9)/rA:20cCCCCCCCNCCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s7s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂BrNO₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2575
Area:	506.616
Solvation:	-2.40794
Coulombic:	-28.5299

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	330.176
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.94
LogP (Chemaxon):	3.89

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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