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Chemical ID: 6497982
Chemical ID:
6497982
Name [?]:
None
SMILES [?]:
CN1c2ccccc2SC13COc4ccccc4O3
InChi [?]:
InChI=1/C15H13NO2S/c1-16-11-6-2-5-9-14(11)19-15(16)10-17-12-7-3-4-8-13(12)18-15/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,15,16,6,4,14,17,7,11,3,13,18,8,10,2,12,19,9/rA:19cCNCCCCCCSCCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13NO2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.82315 |
Area: | 409.576 |
Solvation: | -2.41624 |
Coulombic: | -28.2695 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 271.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.94 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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