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Chemical ID: 6428047
Chemical ID:
6428047
Name [?]:
None
SMILES [?]:
CC(C)N1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)Cl
InChi [?]:
InChI=1/C21H25ClN2S/c1-15(2)23-9-11-24(12-10-23)19-13-16-5-3-4-6-20(16)25-21-8-7-17(22)14-18(19)21/h3-8,14-15,19H,9-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,14,15,13,16,23,24,5,9,6,8,11,21,2,12,22,20,10,17,19,25,4,7,18/E:(1,2)(9,10)(11,12)/rA:25cCCCNCCNCCCCCCCCCCSCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s7;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s10s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25ClN2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4826 |
Area: | 559.103 |
Solvation: | -1.49498 |
Coulombic: | -13.8817 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 372.955 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.07 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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