Chemical ID: 5241001

c1ccc(cc1)Sc2c3nncn3c(=O)[nH]n2
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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