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Chemical ID: 7357021
Chemical ID:
7357021
Name [?]:
N-(2-dimethylaminoethyl)-2-(4-nitrophenyl)sulfanyl-acetamide
SMILES [?]:
CN(C)CCNC(=O)CSc1ccc(cc1)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H17N3O3S/c1-14(2)8-7-13-12(16)9-19-11-5-3-10(4-6-11)15(17)18/h3-6H,7-9H2,1-2H3,(H,13,16)
InChi Info:
AuxInfo=1/1/N:1,3,13,15,12,16,5,4,9,14,11,7,6,2,17,8,18,19,10/E:(1,2)(3,4)(5,6)(17,18)/CRV:15.5/rA:19nCNCCCNCOCSCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17N3O3S |
All Atoms: | 36 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.85352 |
Area: | 506.668 |
Solvation: | -8.81319 |
Coulombic: | -36.7777 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 283.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.29 |
LogP (Chemaxon): | 1.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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