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Chemical ID: 6428100
Chemical ID:
6428100
Name [?]:
None
SMILES [?]:
Cc1cccc2c1Sc3ccccc3CC2N4CCNCC4
InChi [?]:
InChI=1/C19H22N2S/c1-14-5-4-7-16-17(21-11-9-20-10-12-21)13-15-6-2-3-8-18(15)22-19(14)16/h2-8,17,20H,9-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,11,4,3,13,5,10,19,21,18,22,15,2,14,6,16,9,7,20,17,8/E:(9,10)(11,12)/rA:22cCCCCCCCSCCCCCCCCNCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s6s15;s16;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4053 |
Area: | 476.468 |
Solvation: | -1.5064 |
Coulombic: | -17.0312 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 310.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.55 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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