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Chemical ID: 7253315
Chemical ID:
7253315
Name [?]:
N-(1-methyl-3-phenyl-propyl)-2-methylsulfanyl-pyridine-3-carboxamide
SMILES [?]:
CC(CCc1ccccc1)NC(=O)c2cccnc2SC
InChi [?]:
InChI=1/C17H20N2OS/c1-13(10-11-14-7-4-3-5-8-14)19-16(20)15-9-6-12-18-17(15)21-2/h3-9,12-13H,10-11H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,8,7,9,16,6,10,15,3,4,17,2,5,14,12,19,18,11,13,20/E:(4,5)(7,8)/rA:21cCCCCCCCCCCNCOCCCCNCSC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2OS |
All Atoms: | 41 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4637 |
Area: | 521.498 |
Solvation: | -2.57374 |
Coulombic: | -29.1414 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 300.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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