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Chemical ID: 6475279
Chemical ID:
6475279
Name [?]:
N-[4-(4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-7-yl)phenyl]butanamide
SMILES [?]:
CCCC(=O)Nc1ccc(cc1)c2cn3ccsc3n2
InChi [?]:
InChI=1/C15H15N3OS/c1-2-3-14(19)16-12-6-4-11(5-7-12)13-10-18-8-9-20-15(18)17-13/h4-10H,2-3H2,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,2,3,9,11,8,12,16,17,14,10,7,13,4,19,6,20,15,5,18/E:(4,5)(6,7)/rA:20nCCCCONCCCCCCCCNCCSCN/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;d16;s17;s15s18;s13d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36867 |
Area: | 489.045 |
Solvation: | -2.85747 |
Coulombic: | -32.0916 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 285.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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