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Chemical ID: 6193407
Chemical ID:
6193407
Name [?]:
N-(4-methoxyphenyl)-2-(7,9,10-triazabicyclo[5.3.0]deca-8,10-dien-8-ylsulfanyl)acetamide
SMILES [?]:
COc1ccc(cc1)NC(=O)CSc2nnc3n2CCCCC3
InChi [?]:
InChI=1/C16H20N4O2S/c1-22-13-8-6-12(7-9-13)17-15(21)11-23-16-19-18-14-5-3-2-4-10-20(14)16/h6-9H,2-5,10-11H2,1H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,21,22,20,23,5,7,4,8,19,12,6,3,17,10,14,9,16,15,18,11,2,13/E:(6,7)(8,9)/rA:23nCOCCCCCCNCOCSCNNCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N4O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37464 |
Area: | 534.072 |
Solvation: | -3.97716 |
Coulombic: | -38.3814 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.42 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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