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Chemical ID: 6766624
Chemical ID:
6766624
Name [?]:
2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-(1H-pyridin-2-yl)acetamide
SMILES [?]:
c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cccc[nH+]4
InChi [?]:
InChI=1/C19H14N4O2S/c24-16(22-15-8-4-5-9-20-15)10-23-12-21-18-17(19(23)25)14(11-26-18)13-6-2-1-3-7-13/h1-9,11-12H,10H2,(H,20,22,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,23,24,3,5,22,25,17,8,15,4,7,21,18,11,10,12,26,16,20,14,19,13,9/E:(2,3)(6,7)/rA:26nCCCCCCCCSCCCONCNCCONCCCCCN+/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N4O2S+ |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.1172 |
Area: | 547.648 |
Solvation: | -35.8084 |
Coulombic: | -34.4789 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 363.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.26 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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