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Chemical ID: 5241001
Chemical ID:
5241001
Name [?]:
2-phenylsulfanyl-3,4,6,8,9-pentazabicyclo[4.3.0]nona-2,7,9-trien-5-one
SMILES [?]:
c1ccc(cc1)Sc2c3nncn3c(=O)[nH]n2
InChi [?]:
InChI=1/C10H7N5OS/c16-10-14-13-9(8-12-11-6-15(8)10)17-7-4-2-1-3-5-7/h1-6H,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,4,9,8,14,11,10,17,16,13,15,7/E:(2,3)(4,5)/rA:17nCCCCCCSCCNNCNCONN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s13;d14;s14;d8s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7N5OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.06929 |
Area: | 403.231 |
Solvation: | -2.01148 |
Coulombic: | -34.7368 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 245.262 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.73 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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