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Chemical ID: 6428078
Chemical ID:
6428078
Name [?]:
None
SMILES [?]:
CCc1ccc2c(c1)Sc3ccccc3CC2N4CCN(CC4)C
InChi [?]:
InChI=1/C21H26N2S/c1-3-16-8-9-18-19(23-12-10-22(2)11-13-23)15-17-6-4-5-7-20(17)24-21(18)14-16/h4-9,14,19H,3,10-13,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,13,12,14,11,4,5,20,22,19,23,8,16,3,15,6,17,10,7,21,18,9/E:(10,11)(12,13)/rA:24cCCCCCCCCSCCCCCCCCNCCNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s12;d13;d10s14;s15;s6s16;s17;s18;s19;s20;s21;s18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.627 |
Area: | 529.02 |
Solvation: | -1.59855 |
Coulombic: | -13.6054 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 338.511 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.46 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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