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Chemical ID: 5938473
Chemical ID:
5938473
Name [?]:
2,4-dichloro-N-[4-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]-benzamide
SMILES [?]:
c1cc(ccc1c2csc(n2)N3CCCC3)NC(=O)c4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C20H17Cl2N3OS/c21-14-5-8-16(17(22)11-14)19(26)23-15-6-3-13(4-7-15)18-12-27-20(24-18)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10H2,(H,23,26)
InChi Info:
AuxInfo=1/1/N:14,15,1,5,22,2,4,21,13,16,24,8,6,23,3,20,25,7,18,10,27,26,17,11,12,19,9/E:(1,2)(3,4)(6,7)(9,10)/rA:27nCCCCCCCCSCNNCCCCNCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;s13;s14;s12s15;s3;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl2N3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2996 |
Area: | 623.898 |
Solvation: | -3.29788 |
Coulombic: | -35.2694 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 418.34 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.79 |
LogP (Chemaxon): | 6.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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