Chemical ID: 5266496

c1ccc2c(c1)nc(s2)C(C#N)c3c(c(ncn3)Cl)[N+](=O)[O-]
Chemical ID:
5266496
Name [?]:
2-benzothiazol-2-yl-2-(6-chloro-5-nitro-pyrimidin-4-yl)-acetonitrile
SMILES [?]:
c1ccc2c(c1)nc(s2)C(C#N)c3c(c(ncn3)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H6ClN5O2S/c14-12-11(19(20)21)10(16-6-17-12)7(5-15)13-18-8-3-1-2-4-9(8)22-13/h1-4,6-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,11,17,10,5,4,13,14,15,8,19,12,18,16,7,20,21,22,9/E:(20,21)/CRV:19.5/rA:22cCCCCCCNCSCCNCCCNCNClN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;t11;s10;s13;d14;s15;d16;d13s17;s15;s14;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H6ClN5O2S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:5.59469
Area:499.082
Solvation:-6.88236
Coulombic:-30.948
Bond Count [?]
All:24
Single:15
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:331.738
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.04
LogP (Chemaxon):3.54

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