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Chemical ID: 4805483
Chemical ID:
4805483
Name [?]:
None
SMILES [?]:
CC(c1ccccc1)NC(=O)C2C(SC3N2C(=O)c4c3cccc4)(C)C
InChi [?]:
InChI=1/C21H22N2O2S/c1-13(14-9-5-4-6-10-14)22-18(24)17-21(2,3)26-20-16-12-8-7-11-15(16)19(25)23(17)20/h4-13,17,20H,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,25,26,6,5,7,23,22,4,8,24,21,2,3,19,20,12,10,17,15,13,9,16,11,18,14/E:(2,3)(5,6)(9,10)/rA:26cCCCCCCCCNCOCCSCNCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s15s19;d20;s21;d22;d19s23;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.991 |
Area: | 559.215 |
Solvation: | -2.98937 |
Coulombic: | -42.8326 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.97 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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