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Chemical ID: 6877158
Chemical ID:
6877158
Name [?]:
2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetonitrile
SMILES [?]:
COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC#N
InChi [?]:
InChI=1/C16H13N3O3S/c1-21-12-4-3-10(7-13(12)22-2)11-8-23-15-14(11)16(20)19(6-5-17)9-18-15/h3-4,7-9H,6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,4,22,21,7,12,19,6,11,3,8,15,14,16,23,20,18,17,2,9,13/rA:23nCOCCCCCCOCCCSCCCONCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3O3S |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.54057 |
Area: | 511.16 |
Solvation: | -6.23844 |
Coulombic: | -37.8568 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.359 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.1 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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