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Chemical ID: 6589388
Chemical ID:
6589388
Name [?]:
[4-(4-fluorophenyl)thiazol-2-yl]carbamoylmethyl benzoate
SMILES [?]:
c1ccc(cc1)C(=O)OCC(=O)Nc2nc(cs2)c3ccc(cc3)F
InChi [?]:
InChI=1/C18H13FN2O3S/c19-14-8-6-12(7-9-14)15-11-25-18(20-15)21-16(22)10-24-17(23)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,20,24,21,23,10,17,19,4,22,16,11,7,14,25,15,13,12,8,9,18/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCCCCCCCOOCCONCNCCSCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13FN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67185 |
Area: | 568.731 |
Solvation: | -4.54644 |
Coulombic: | -51.3786 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.69 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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