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Chemical ID: 4540996
Chemical ID:
4540996
Name [?]:
N-(5-benzylthiazol-2-yl)-3-chloro-propanamide
SMILES [?]:
c1ccc(cc1)Cc2cnc(s2)NC(=O)CCCl
InChi [?]:
InChI=1/C13H13ClN2OS/c14-7-6-12(17)16-13-15-9-11(18-13)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,16,17,7,9,4,8,14,11,18,10,13,15,12/E:(2,3)(4,5)/rA:18nCCCCCCCCCNCSNCOCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13ClN2OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.03634 |
Area: | 483.872 |
Solvation: | -3.06046 |
Coulombic: | -25.9491 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.774 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.82 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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