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Chemical ID: 6422186
Chemical ID:
6422186
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)CSc3c(ccs3)C2=CCCBr
InChi [?]:
InChI=1/C15H13BrS2/c16-8-3-6-13-12-5-2-1-4-11(12)10-18-15-14(13)7-9-17-15/h1-2,4-7,9H,3,8,10H2
InChi Info:
AuxInfo=1/0/N:1,2,16,6,3,15,11,17,12,7,5,4,14,10,9,18,13,8/rA:18nCCCCCCCSCCCCSCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s4s10;w14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrS2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1832 |
Area: | 456.198 |
Solvation: | -1.22177 |
Coulombic: | -4.56901 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 337.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.79 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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