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Chemical ID: 6835181
Chemical ID:
6835181
Name [?]:
isopropyl 3-allyl-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC=C)sc1C(=O)OC(C)C
InChi [?]:
InChI=1/C14H16N2O3S/c1-5-6-16-7-15-12-10(13(16)17)9(4)11(20-12)14(18)19-8(2)3/h5,7-8H,1,6H2,2-4H3
InChi Info:
AuxInfo=1/0/N:12,19,20,1,11,10,6,18,2,3,14,4,8,15,5,7,9,16,17,13/E:(2,3)/rA:20nCCCCNCNCOCCCSCCOOCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s4;d2s13;s14;d15;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O3S |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.66958 |
Area: | 481.453 |
Solvation: | -2.36675 |
Coulombic: | -43.1288 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 292.355 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.36 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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