ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5387150

Chemical ID:

5387150

Name [?]:

N-(3-fluorophenyl)-3,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-amine

SMILES [?]:

c1cc(cc(c1)F)Nc2c3cn[nH]c3ncn2

InChi [?]:

InChI=1/C11H8FN5/c12-7-2-1-3-8(4-7)16-10-9-5-15-17-11(9)14-6-13-10/h1-6H,(H2,13,14,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,6,2,4,11,16,5,3,10,9,14,7,17,15,12,8,13/rA:17nCCCCCCFNCCCNNCNCN/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;d11;s12;d10s13;s14;d15;d9s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈FN₅
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.56135
Area:	382.633
Solvation:	-3.00448
Coulombic:	-34.9691

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	229.213
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	2.68
LogP (Chemaxon):	2.03

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