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Chemical ID: 7222670
Chemical ID:
7222670
Name [?]:
None
SMILES [?]:
Cc1ccnn1Cc2nc3c4c(c(sc4ncn3n2)C)C
InChi [?]:
InChI=1/C14H14N6S/c1-8-4-5-16-19(8)6-11-17-13-12-9(2)10(3)21-14(12)15-7-20(13)18-11/h4-5,7H,6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,20,3,4,7,17,2,12,13,8,11,10,15,16,5,9,19,6,18,14/rA:21nCCCCNNCCNCCCCSCNCNNCC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;s11;d12;s13;d11s14;s15;d16;s10s17;d8s18;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N6S |
All Atoms: | 35 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.23069 |
Area: | 477.154 |
Solvation: | -2.69815 |
Coulombic: | -20.3495 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 298.367 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.15 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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