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Chemical ID: 3968366
Chemical ID:
3968366
Name [?]:
None
SMILES [?]:
CC1Cn2c3c(cc(cc3[nH]c2=S)Cl)CN1CC=C(C)C
InChi [?]:
InChI=1/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:20,21,1,18,17,7,9,3,15,19,2,6,8,10,5,12,14,11,16,4,13/E:(1,2)/rA:21cCCCNCCCCCCNCSClCNCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s8;s6;s2s15;s16;s17;d18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20ClN3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.9451 |
Area: | 507.898 |
Solvation: | -1.75238 |
Coulombic: | -24.9043 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 321.869 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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