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Chemical ID: 4805547
Chemical ID:
4805547
Name [?]:
None
SMILES [?]:
CC1(C(N2C(S1)c3ccccc3C2=O)C(=O)NCCc4cccc(c4)F)C
InChi [?]:
InChI=1/C21H21FN2O2S/c1-21(2)17(18(25)23-11-10-13-6-5-7-14(22)12-13)24-19(26)15-8-3-4-9-16(15)20(24)27-21/h3-9,12,17,20H,10-11H2,1-2H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,27,10,9,22,21,23,11,8,19,18,25,20,24,12,7,3,15,13,5,2,26,17,4,16,14,6/E:(1,2)/rA:27cCCCNCSCCCCCCCOCONCCCCCCCCFC/rB:s1;s2;s3;s4;s2s5;s5;s7;d8;s9;d10;d7s11;s4s12;d13;s3;d15;s15;s17;s18;s19;s20;d21;s22;d23;d20s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21FN2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.5821 |
Area: | 575.964 |
Solvation: | -4.81699 |
Coulombic: | -44.5264 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 384.468 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.76 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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