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Chemical ID: 6700305
Chemical ID:
6700305
Name [?]:
2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-3-yl-(2,3,5,6-tetrahydropyrazin-1-yl)methanone
SMILES [?]:
c1ccc2c(c1)OCC(O2)C(=O)N3CC[NH2+]CC3
InChi [?]:
InChI=1/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,15,17,14,18,8,5,4,9,11,16,13,12,7,10/E:(5,6)(7,8)/rA:18cCCCCCCOCCOCONCCN+CC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;s11;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N2O3+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -29.2301 |
Area: | 412.405 |
Solvation: | -39.5402 |
Coulombic: | 4.55963 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 249.286 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.46 |
LogP (Chemaxon): | 0.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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