Chemical ID: 6699161

CN1C(=O)CC(C1=O)[NH2+]Cc2ccc3c(c2)OCO3
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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