ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5232207

Chemical ID:

5232207

Name [?]:

2-[2-[2-(3H-azirin-2-yl)phenyl]phenyl]-3H-azirine

SMILES [?]:

c1ccc(c(c1)c2ccccc2C3=NC3)C4=NC4

InChi [?]:

InChI=1/C16H12N2/c1-3-7-13(15-9-17-15)11(5-1)12-6-2-4-8-14(12)16-10-18-16/h1-8H,9-10H2

InChi Info:

AuxInfo=1/0/N:1,9,2,10,6,8,3,11,18,15,5,7,4,12,16,13,17,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:18nCCCCCCCCCCCCCNCCNC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s12;d13;s13s14;s4;d16;s16s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂N₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.11809
Area:	405.311
Solvation:	-3.01469
Coulombic:	-12.1637

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	232.28
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.29
LogP (Chemaxon):	2.6

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