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Chemical ID: 6246630
Chemical ID:
6246630
Name [?]:
N-benzo[1,3]dioxol-5-yl-2-[(4,8-dimethyl-5-oxo-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]acetamide
SMILES [?]:
CC1Cc2c(c(=O)n(c(n2)SCC(=O)Nc3ccc4c(c3)OCO4)C)S1
InChi [?]:
InChI=1/C17H17N3O4S2/c1-9-5-11-15(26-9)16(22)20(2)17(19-11)25-7-14(21)18-10-3-4-12-13(6-10)24-8-23-12/h3-4,6,9H,5,7-8H2,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,25,17,18,3,21,12,23,2,16,4,19,20,13,5,6,9,15,10,8,14,7,24,22,11,26/rA:26cCCCCCCONCNSCCONCCCCCCOCOCS/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s8;s2s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O4S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.7175 |
Area: | 585.482 |
Solvation: | -4.91955 |
Coulombic: | -58.2341 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 391.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.22 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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