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Chemical ID: 6150222
Chemical ID:
6150222
Name [?]:
2-[(5-hydroxy-7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-3-yl)sulfanyl]-N-(2-methoxyphenyl)-acetamide
SMILES [?]:
Cc1c(sc2c1c(nc(n2)SCC(=O)Nc3ccccc3OC)O)C
InChi [?]:
InChI=1/C17H17N3O3S2/c1-9-10(2)25-16-14(9)15(22)19-17(20-16)24-8-13(21)18-11-6-4-5-7-12(11)23-3/h4-7H,8H2,1-3H3,(H,18,21)(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,25,23,18,19,17,20,12,2,3,16,21,13,6,7,5,9,15,8,10,14,24,22,11,4/rA:25nCCCSCCCNCNSCCONCCCCCCOCOC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s22;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O3S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1649 |
Area: | 576.552 |
Solvation: | -4.24892 |
Coulombic: | -56.9663 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 375.467 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.13 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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