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Chemical ID: 5088501
Chemical ID:
5088501
Name [?]:
N-(3-nitrophenyl)-2-[(4-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
SMILES [?]:
c1ccc(cc1)c2c[nH]c(n2)SCC(=O)Nc3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H14N4O3S/c22-16(19-13-7-4-8-14(9-13)21(23)24)11-25-17-18-10-15(20-17)12-5-2-1-3-6-12/h1-10H,11H2,(H,18,20)(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,3,5,18,20,22,8,13,4,17,21,7,14,10,9,16,11,23,15,24,25,12/E:(2,3)(5,6)(23,24)/CRV:21.5/rA:25nCCCCCCCCNCNSCCONCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.78443 |
Area: | 575.021 |
Solvation: | -8.59109 |
Coulombic: | -49.6023 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.22 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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