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Chemical ID: 4944137
Chemical ID:
4944137
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3c(cn[nH]3)CCS2
InChi [?]:
InChI=1/C11H10N2S/c1-2-4-10-9(3-1)11-8(5-6-14-10)7-12-13-11/h1-4,7H,5-6H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,13,9,8,5,4,7,10,11,14/rA:14nCCCCCCCCCNNCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s8;s12;s4s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.7472 |
Area: | 345.599 |
Solvation: | -1.89278 |
Coulombic: | -10.7752 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 202.277 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.19 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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