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Chemical ID: 4665981
Chemical ID:
4665981
Name [?]:
3-phenylsulfanyl-2H-pyrazole
SMILES [?]:
c1ccc(cc1)Sc2ccn[nH]2
InChi [?]:
InChI=1/C9H8N2S/c1-2-4-8(5-3-1)12-9-6-7-10-11-9/h1-7H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,9,10,4,8,11,12,7/E:(2,3)(4,5)/rA:12nCCCCCCSCCCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.85849 |
Area: | 336.824 |
Solvation: | -1.56211 |
Coulombic: | -11.3521 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 176.239 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.0 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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