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Chemical ID: 5049972
Chemical ID:
5049972
Name [?]:
3,7-diamino-4-cyano-5-isopropyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
CC(C)c1c(c(nc2c1c(c(s2)C(=O)N)N)N)C#N
InChi [?]:
InChI=1/C12H13N5OS/c1-4(2)6-5(3-13)10(15)17-12-7(6)8(14)9(19-12)11(16)18/h4H,14H2,1-2H3,(H2,15,17)(H2,16,18)
InChi Info:
AuxInfo=1/1/N:1,3,18,2,5,4,9,10,11,6,13,8,19,16,17,15,7,14,12/E:(1,2)/rA:19nCCCCCCNCCCCSCONNNCN/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;d10;s8s11;s11;d13;s13;s10;s6;s5;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N5OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.57027 |
Area: | 429.569 |
Solvation: | -2.16896 |
Coulombic: | -67.8655 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 275.331 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 5 |
XLogP: | 1.51 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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