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Chemical ID: 3969101
Chemical ID:
3969101
Name [?]:
None
SMILES [?]:
CN(C)CCOC1=Cc2ccccc2Sc3c1cc(cc3)Cl
InChi [?]:
InChI=1/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,11,12,10,13,20,21,4,5,8,18,9,19,17,7,14,16,22,2,6,15/E:(1,2)/rA:22nCNCCCOCCCCCCCCSCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s14;s15;s7s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClNOS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.954 |
Area: | 515.739 |
Solvation: | -1.93948 |
Coulombic: | -16.6365 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 331.86 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.12 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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