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Chemical ID: 6427994
Chemical ID:
6427994
Name [?]:
None
SMILES [?]:
CC(C)c1ccc2c(c1)C(Cc3ccc(cc3S2)F)N4CCNCC4
InChi [?]:
InChI=1/C21H25FN2S/c1-14(2)15-4-6-20-18(11-15)19(24-9-7-23-8-10-24)12-16-3-5-17(22)13-21(16)25-20/h3-6,11,13-14,19,23H,7-10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,13,5,14,6,22,24,21,25,9,11,16,2,4,12,15,8,10,7,17,19,23,20,18/E:(1,2)(7,8)(9,10)/rA:25cCCCCCCCCCCCCCCCCCSFNCCNCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s7s17;s15;s10;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25FN2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0447 |
Area: | 535.028 |
Solvation: | -2.33102 |
Coulombic: | -20.4231 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 356.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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