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Chemical ID: 5879623
Chemical ID:
5879623
Name [?]:
propyl 3-(4-bromobenzoyl)-2-pentyl-thiazolidine-4-carboxylate
SMILES [?]:
CCCCCC1N(C(CS1)C(=O)OCCC)C(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C19H26BrNO3S/c1-3-5-6-7-17-21(16(13-25-17)19(23)24-12-4-2)18(22)14-8-10-15(20)11-9-14/h8-11,16-17H,3-7,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,15,3,4,5,20,24,21,23,14,9,19,22,8,6,17,11,25,7,18,12,13,10/E:(8,9)(10,11)/rA:25cCCCCCCNCCSCOOCCCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;s8;s6s9;s8;d11;s11;s13;s14;s15;s7;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26BrNO3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.6197 |
Area: | 613.719 |
Solvation: | -2.72327 |
Coulombic: | -40.0957 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 428.385 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.88 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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