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Chemical ID: 6699161
Chemical ID:
6699161
Name [?]:
benzo[1,3]dioxol-5-ylmethyl-(1-methyl-2,5-dioxo-pyrrolidin-3-yl)-ammonium
SMILES [?]:
CN1C(=O)CC(C1=O)[NH2+]Cc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C13H14N2O4/c1-15-12(16)5-9(13(15)17)14-6-8-2-3-10-11(4-8)19-7-18-10/h2-4,9,14H,5-7H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,12,13,16,5,10,18,11,6,14,15,3,7,9,2,4,8,19,17/rA:19cCNCOCCCON+CCCCCCCOCO/rB:s1;s2;d3;s3;s5;s2s6;d7;s6;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N2O4+ |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -30.7079 |
Area: | 441.463 |
Solvation: | -41.7444 |
Coulombic: | 5.21112 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 263.269 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.63 |
LogP (Chemaxon): | 0.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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