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Chemical ID: 6715229
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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