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Chemical ID: 5183281
Chemical ID:
5183281
Name [?]:
2-[(3-cyano-5-azabicyclo[4.3.0]nona-2,4,10-trien-4-yl)sulfanyl]propanoic acid
SMILES [?]:
CC(C(=O)O)Sc1c(cc2c(n1)CCC2)C#N
InChi [?]:
InChI=1/C12H12N2O2S/c1-7(12(15)16)17-11-9(6-13)5-8-3-2-4-10(8)14-11/h5,7H,2-4H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,9,16,2,10,8,11,7,3,17,12,4,5,6/E:(15,16)/rA:17cCCCOOSCCCCCNCCCCN/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s11;s13;s10s14;s8;t16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.28785 |
Area: | 426.817 |
Solvation: | -2.38257 |
Coulombic: | -35.3545 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 248.302 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.08 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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