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Chemical ID: 4595811
Chemical ID:
4595811
Name [?]:
9-butylsulfanyl-8-azabicyclo[5.4.0]undeca-8,10,12-triene-10-carbonitrile
SMILES [?]:
CCCCSc1c(cc2c(n1)CCCCC2)C#N
InChi [?]:
InChI=1/C15H20N2S/c1-2-3-9-18-15-13(11-16)10-12-7-5-4-6-8-14(12)17-15/h10H,2-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,14,15,13,16,12,4,8,17,9,7,10,6,18,11,5/rA:18nCCCCSCCCCCNCCCCCCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;s13;s14;s9s15;s7;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5871 |
Area: | 470.925 |
Solvation: | -1.18602 |
Coulombic: | -11.037 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 260.399 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.1 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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