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Chemical ID: 5099756
Chemical ID:
5099756
Name [?]:
N-[(4-nitrophenyl)methyl]-N-(p-tolyl)thiophene-2-carboxamide
SMILES [?]:
Cc1ccc(cc1)N(Cc2ccc(cc2)[N+](=O)[O-])C(=O)c3cccs3
InChi [?]:
InChI=1/C19H16N2O3S/c1-14-4-8-16(9-5-14)20(19(22)18-3-2-12-25-18)13-15-6-10-17(11-7-15)21(23)24/h2-12H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,3,7,11,15,4,6,12,14,24,9,2,10,5,13,21,19,8,16,20,17,18,25/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:21.5/rA:25nCCCCCCCNCCCCCCCN+OO-COCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s8;d19;s19;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.22684 |
Area: | 530.312 |
Solvation: | -7.03095 |
Coulombic: | -32.3743 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.408 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.08 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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