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Chemical ID: 4796223
Chemical ID:
4796223
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3N(C2=O)C(CS3)C(=O)NC4CCCC4
InChi [?]:
InChI=1/C16H18N2O2S/c19-14(17-10-5-1-2-6-10)13-9-21-16-12-8-4-3-7-11(12)15(20)18(13)16/h3-4,7-8,10,13,16H,1-2,5-6,9H2,(H,17,19)
InChi Info:
AuxInfo=1/1/N:19,20,2,1,18,21,3,6,12,17,4,5,11,14,9,7,16,8,15,10,13/E:(1,2)(5,6)/rA:21cCCCCCCCNCOCCSCONCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;d9;s8;s11;s7s12;s11;d14;s14;s16;s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.04514 |
Area: | 483.43 |
Solvation: | -3.0406 |
Coulombic: | -40.1646 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 302.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.3 |
LogP (Chemaxon): | 1.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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