Chemical ID: 6835181

Cc1c2c(ncn(c2=O)CC=C)sc1C(=O)OC(C)C
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

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Descriptor Annotations

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