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Chemical ID: 5666612
Chemical ID:
5666612
Name [?]:
N-(benzylcarbamoyl)-2-[(1-oxido-2-pyridyl)sulfanyl]acetamide
SMILES [?]:
c1ccc(cc1)CNC(=O)NC(=O)CSc2cccc[n+]2[O-]
InChi [?]:
InChI=1/C15H15N3O3S/c19-13(11-22-14-8-4-5-9-18(14)21)17-15(20)16-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,19,3,5,17,20,7,14,4,12,16,9,8,11,21,13,10,22,15/E:(2,3)(6,7)/CRV:18.5/rA:22nCCCCCCCNCONCOCSCCCCCN+O-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.09056 |
Area: | 533.667 |
Solvation: | -15.4322 |
Coulombic: | -51.662 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 317.364 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.79 |
LogP (Chemaxon): | 0.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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