ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5071520

Chemical ID:

5071520

Name [?]:

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

SMILES [?]:

c1cc(ccc1Nc2c3cn[nH]c3ncn2)Cl

InChi [?]:

InChI=1/C11H8ClN5/c12-7-1-3-8(4-2-7)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:2,4,1,5,10,15,3,6,9,8,13,17,16,14,11,7,12/E:(1,2)(3,4)/rA:17nCCCCCCNCCCNNCNCNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d9s12;s13;d14;d8s15;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈ClN₅
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.01368
Area:	410.679
Solvation:	-2.25331
Coulombic:	-31.9694

Bond Count [?]

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

Chemical Properties

Molecular Weight:	245.668
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	3.14
LogP (Chemaxon):	2.41

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