Chemical ID: 5573474

c1ccc2c(c1)nc(s2)C(C#N)c3c(cccn3)[N+](=O)[O-]
Chemical ID:
5573474
Name [?]:
2-benzothiazol-2-yl-2-(3-nitro-2-pyridyl)-acetonitrile
SMILES [?]:
c1ccc2c(c1)nc(s2)C(C#N)c3c(cccn3)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H8N4O2S/c15-8-9(13-11(18(19)20)5-3-7-16-13)14-17-10-4-1-2-6-12(10)21-14/h1-7,9H
InChi Info:
AuxInfo=1/0/N:1,2,16,6,15,3,17,11,10,5,14,4,13,8,12,18,7,19,20,21,9/E:(19,20)/CRV:18.5/rA:21cCCCCCCNCSCCNCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;t11;s10;s13;d14;s15;d16;d13s17;s14;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H8N4O2S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:4.72072
Area:469.913
Solvation:-7.02711
Coulombic:-25.2823
Bond Count [?]
All:23
Single:14
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:296.305
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.38
LogP (Chemaxon):3.47

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue