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Chemical ID: 4422715
Chemical ID:
4422715
Name [?]:
2-[(4-allyl-5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulfanyl]-N,N-diethyl-acetamide
SMILES [?]:
CCN(CC)C(=O)CSc1nc2c(cc(s2)c3ccccc3)c(=O)n1CC=C
InChi [?]:
InChI=1/C21H23N3O2S2/c1-4-12-24-20(26)16-13-17(15-10-8-7-9-11-15)28-19(16)22-21(24)27-14-18(25)23(5-2)6-3/h4,7-11,13H,1,5-6,12,14H2,2-3H3
InChi Info:
AuxInfo=1/0/N:28,1,5,27,2,4,20,19,21,18,22,26,14,8,17,13,15,6,12,23,10,11,3,25,7,24,9,16/E:(2,3)(5,6)(8,9)(10,11)/rA:28nCCNCCCOCSCNCCCCSCCCCCCCONCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s13;d23;s10s23;s25;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.208 |
Area: | 644.293 |
Solvation: | -2.89931 |
Coulombic: | -42.784 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.558 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.98 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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