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Chemical ID: 6591253
Chemical ID:
6591253
Name [?]:
N-[(4-chlorophenyl)methyl]-2-[(1-oxido-2-pyridyl)sulfanyl]acetamide
SMILES [?]:
c1cc[n+](c(c1)SCC(=O)NCc2ccc(cc2)Cl)[O-]
InChi [?]:
InChI=1/C14H13ClN2O2S/c15-12-6-4-11(5-7-12)9-16-13(18)10-20-14-3-1-2-8-17(14)19/h1-8H,9-10H2,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,18,15,17,3,12,8,13,16,9,5,19,11,4,10,20,7/E:(4,5)(6,7)/CRV:17.5/rA:20nCCCN+CCSCCONCCCCCCCClO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13ClN2O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.282988 |
Area: | 518.272 |
Solvation: | -13.2398 |
Coulombic: | -32.2154 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 308.784 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.32 |
LogP (Chemaxon): | 1.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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