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Chemical ID: 4157292
Chemical ID:
4157292
Name [?]:
ethyl 4-ethyl-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCn1cnc2c(c1=O)c(c(s2)C(=O)OCC)C
InChi [?]:
InChI=1/C12H14N2O3S/c1-4-14-6-13-10-8(11(14)15)7(3)9(18-10)12(16)17-5-2/h6H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,18,2,16,4,10,7,11,6,8,13,5,3,9,14,15,12/rA:18nCCNCNCCCOCCSCOOCCC/rB:s1;s2;s3;d4;s5;d6;s3s7;d8;s7;d10;s6s11;s11;d13;s13;s15;s16;s10;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N2O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.82055 |
Area: | 444.671 |
Solvation: | -2.29622 |
Coulombic: | -41.3807 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 266.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.7 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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