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Chemical ID: 4260984
Chemical ID:
4260984
Name [?]:
(3-methyl-1-phenyl-5-sulfanyl-pyrazol-4-yl)-phenyl-methanone
SMILES [?]:
Cc1c(c(n(n1)c2ccccc2)S)C(=O)c3ccccc3
InChi [?]:
InChI=1/C17H14N2OS/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,21H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,10,18,20,9,11,17,21,8,12,2,16,7,3,14,4,6,5,15,13/E:(4,5)(6,7)(8,9)(10,11)/rA:21nCCCCNNCCCCCCSCOCCCCCC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s3;d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55637 |
Area: | 480.821 |
Solvation: | -2.46415 |
Coulombic: | -17.6157 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.372 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.17 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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