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Chemical ID: 6221779
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
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Experimental Annotations
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Descriptor Annotations
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