Chemical ID: 4807002

c1ccc(cc1)CNc2nc3c(c4c(s3)CCC4)c5n2ncn5
Chemical ID:
4807002
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CNc2nc3c(c4c(s3)CCC4)c5n2ncn5
InChi [?]:
InChI=1/C17H15N5S/c1-2-5-11(6-3-1)9-18-17-21-16-14(15-19-10-20-22(15)17)12-7-4-8-13(12)23-16/h1-3,5-6,10H,4,7-9H2,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,3,5,18,16,7,22,4,13,14,12,19,11,9,8,23,21,10,20,15/E:(2,3)(5,6)/rA:23nCCCCCCCNCNCCCCSCCCCNNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s12;d13;s11s14;s14;s16;s13s17;s12;s9s19;s20;d21;d19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15N5S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.9737
Area:511.971
Solvation:-1.82553
Coulombic:-31.6767
Bond Count [?]
All:27
Single:19
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:321.401
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:1.96
LogP (Chemaxon):4.27

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