Chemical ID: 6700305

c1ccc2c(c1)OCC(O2)C(=O)N3CC[NH2+]CC3
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

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Descriptor Annotations

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