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Chemical ID: 4157296
Chemical ID:
4157296
Name [?]:
ethyl 3-(carbamoylmethyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)N)C
InChi [?]:
InChI=1/C12H13N3O4S/c1-3-19-12(18)9-6(2)8-10(20-9)14-5-15(11(8)17)4-7(13)16/h5H,3-4H2,1-2H3,(H2,13,16)
InChi Info:
AuxInfo=1/1/N:1,20,2,16,12,7,17,8,6,9,14,4,19,11,13,18,15,5,3,10/rA:20nCCOCOCCCCSNCNCOCCONC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3O4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.83369 |
Area: | 472.516 |
Solvation: | -3.97921 |
Coulombic: | -64.9749 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.315 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | -1.07 |
LogP (Chemaxon): | -0.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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