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Chemical ID: 4736429
Chemical ID:
4736429
Name [?]:
2-[4-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-yl)thiazol-2-yl]acetonitrile
SMILES [?]:
c1cc2c(cc1c3csc(n3)CC#N)OCCO2
InChi [?]:
InChI=1/C13H10N2O2S/c14-4-3-13-15-10(8-18-13)9-1-2-11-12(7-9)17-6-5-16-11/h1-2,7-8H,3,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,12,13,17,16,5,8,6,7,3,4,10,14,11,18,15,9/rA:18nCCCCCCCCSCNCCNOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;t13;s4;s15;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N2O2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41237 |
Area: | 443.792 |
Solvation: | -3.68243 |
Coulombic: | -23.5843 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 258.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.65 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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