Chemical ID: 6221779

CC(C)N1CCc2c(sc(c2C(=O)OC)NC(=O)C)C1
Chemical ID:
6221779
Name [?]:
methyl 8-acetamido-4-isopropyl-7-thia-4-azabicyclo[4.3.0]nona-8,10-diene-9-carboxylate
SMILES [?]:
CC(C)N1CCc2c(sc(c2C(=O)OC)NC(=O)C)C1
InChi [?]:
InChI=1/C14H20N2O3S/c1-8(2)16-6-5-10-11(7-16)20-13(15-9(3)17)12(10)14(18)19-4/h8H,5-7H2,1-4H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,3,19,15,6,5,20,2,17,7,8,11,10,12,16,4,18,13,14,9/E:(1,2)/rA:20cCCCNCCCCSCCCOOCNCOCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;s9;s7d10;s11;d12;s12;s14;s10;s16;d17;s17;s4s8;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H20N2O3S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:8.83114
Area:488.368
Solvation:-3.37807
Coulombic:-42.6706
Bond Count [?]
All:21
Single:17
Double:4
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:296.386
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.01
LogP (Chemaxon):1.53

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue