Chemical ID: 6877158

COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC#N
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

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