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Chemical ID: 6158848
Chemical ID:
6158848
Name [?]:
4-acetamido-N-(6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl)benzamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)C(=O)Nc2nc3c(s2)CCC3
InChi [?]:
InChI=1/C15H15N3O2S/c1-9(19)16-11-7-5-10(6-8-11)14(20)18-15-17-12-3-2-4-13(12)21-15/h5-8H,2-4H2,1H3,(H,16,19)(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,7,9,6,10,2,8,5,16,17,11,14,4,15,13,3,12,18/E:(5,6)(7,8)/rA:21nCCONCCCCCCCONCNCCSCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.69791 |
Area: | 502.261 |
Solvation: | -3.85862 |
Coulombic: | -44.7235 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 301.365 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.03 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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