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Chemical ID: 5450905
Chemical ID:
5450905
Name [?]:
2-(4-chlorophenyl)-3-methyl-N-(5-methylthiazol-2-yl)-butanamide
SMILES [?]:
Cc1cnc(s1)NC(=O)C(c2ccc(cc2)Cl)C(C)C
InChi [?]:
InChI=1/C15H17ClN2OS/c1-9(2)13(11-4-6-12(16)7-5-11)14(19)18-15-17-8-10(3)20-15/h4-9,13H,1-3H3,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:19,20,1,12,16,13,15,3,18,2,11,14,10,8,5,17,4,7,9,6/E:(1,2)(4,5)(6,7)/rA:20cCCCNCSNCOCCCCCCCClCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s10;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17ClN2OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.056 |
Area: | 509.43 |
Solvation: | -2.67971 |
Coulombic: | -27.4262 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.827 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.14 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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