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Chemical ID: 7222695
Chemical ID:
7222695
Name [?]:
None
SMILES [?]:
Cc1c(sc2c1c3nc(nn3cn2)c4ccnn4C)C
InChi [?]:
InChI=1/C13H12N6S/c1-7-8(2)20-13-10(7)12-16-11(17-19(12)6-14-13)9-4-5-15-18(9)3/h4-6H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,19,15,16,12,2,3,14,6,9,7,5,13,17,8,10,18,11,4/rA:20nCCCSCCCNCNNCNCCCNNCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;d9;s7s10;s11;s5d12;s9;d14;s15;d16;s14s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N6S |
All Atoms: | 32 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05286 |
Area: | 453.588 |
Solvation: | -2.28684 |
Coulombic: | -21.8793 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 284.341 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.16 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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