Chemical ID: 6715229

COC(=O)c1c2n(c[nH+]1)CC(OC2=O)COc3ccccc3
Chemical ID:
6715229
Name [?]:
methyl 2-oxo-4-(phenoxymethyl)-3-oxa-6-aza-8-azoniabicyclo[4.3.0]nona-7,9-diene-9-carboxylate
SMILES [?]:
COC(=O)c1c2n(c[nH+]1)CC(OC2=O)COc3ccccc3
InChi [?]:
InChI=1/C15H14N2O5/c1-20-14(18)12-13-15(19)22-11(7-17(13)9-16-12)8-21-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,10,15,8,17,11,5,6,3,13,9,7,4,14,2,16,12/E:(3,4)(5,6)/rA:22cCOCOCCNCN+CCOCOCOCCCCCC/rB:s1;s2;d3;s3;d5;s6;s7;s5d8;s7;s10;s11;s6s12;d13;s11;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H15N2O5+
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:-27.7862
Area:493.222
Solvation:-40.1168
Coulombic:-41.1284
Bond Count [?]
All:24
Single:17
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:303.29
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.15
LogP (Chemaxon):0.77

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Descriptor Annotations

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