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Chemical ID: 5579163
Chemical ID:
5579163
Name [?]:
(3-chloro-8-thia-2,5-diazabicyclo[3.3.0]octa-1,3-dien-4-yl)methanol
SMILES [?]:
C1CSc2n1c(c(n2)Cl)CO
InChi [?]:
InChI=1/C6H7ClN2OS/c7-5-4(3-10)9-1-2-11-6(9)8-5/h10H,1-3H2
InChi Info:
AuxInfo=1/0/N:1,2,10,6,7,4,9,8,5,11,3/rA:11nCCSCNCCNClCO/rB:s1;s2;s3;s1s4;s5;d6;d4s7;s7;s6;s10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H7ClN2OS |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.84303 |
Area: | 333.001 |
Solvation: | -2.48199 |
Coulombic: | -29.6306 |
Bond Count [?]
All: | 12 |
Single: | 10 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 190.651 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 0.89 |
LogP (Chemaxon): | 1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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