Chemical ID: 5183281

CC(C(=O)O)Sc1c(cc2c(n1)CCC2)C#N
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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Descriptor Annotations

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