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Chemical ID: 6285105
Chemical ID:
6285105
Name [?]:
None
SMILES [?]:
CCn1c2ccc3ccccc3c2sc1=NC(=O)c4ccccc4OC
InChi [?]:
InChI=1/C21H18N2O2S/c1-3-23-17-13-12-14-8-4-5-9-15(14)19(17)26-21(23)22-20(24)16-10-6-7-11-18(16)25-2/h4-13H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,9,10,21,22,8,11,20,23,6,5,7,12,19,4,24,13,17,15,16,3,18,25,14/rA:26nCCNCCCCCCCCCCSCNCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;d4s12;s13;s3s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96557 |
Area: | 533.64 |
Solvation: | -3.37543 |
Coulombic: | -33.1518 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.446 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.45 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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