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Chemical ID: 5238187
Chemical ID:
5238187
Name [?]:
3-butoxy-4-oxa-2,8-diazabicyclo[4.3.0]non-2-en-9-one
SMILES [?]:
CCCCOC1=NC2C(CNC2=O)CO1
InChi [?]:
InChI=1/C10H16N2O3/c1-2-3-4-14-10-12-8-7(6-15-10)5-11-9(8)13/h7-8H,2-6H2,1H3,(H,11,13)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,10,14,9,8,12,6,11,7,13,5,15/rA:15cCCCCOCNCCCNCOCO/rB:s1;s2;s3;s4;s5;d6;s7;s8;s9;s10;s8s11;d12;s9;s6s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H16N2O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.83036 |
Area: | 393.629 |
Solvation: | -4.01037 |
Coulombic: | -45.5299 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 212.246 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.82 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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