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Chemical ID: 6263517
Chemical ID:
6263517
Name [?]:
N-[4-(4-nitrophenyl)thiazol-2-yl]-3-phenyl-propanamide
SMILES [?]:
c1ccc(cc1)CCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H15N3O3S/c22-17(11-6-13-4-2-1-3-5-13)20-18-19-16(12-25-18)14-7-9-15(10-8-14)21(23)24/h1-5,7-10,12H,6,11H2,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,18,22,19,21,8,15,4,17,20,14,9,12,13,11,23,10,24,25,16/E:(2,3)(4,5)(7,8)(9,10)(23,24)/CRV:21.5/rA:25nCCCCCCCCCONCNCCSCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.18937 |
Area: | 577.172 |
Solvation: | -8.23993 |
Coulombic: | -38.9265 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 353.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.58 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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