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Chemical ID: 5187128
Chemical ID:
5187128
Name [?]:
8-methyl-3-(2,4,5-trimethoxyphenyl)-4-oxa-2-azabicyclo[4.4.0]deca-2,7,9,11-tetraen-5-one
SMILES [?]:
Cc1ccc2c(c1)c(=O)oc(n2)c3cc(c(cc3OC)OC)OC
InChi [?]:
InChI=1/C18H17NO5/c1-10-5-6-13-11(7-10)18(20)24-17(19-13)12-8-15(22-3)16(23-4)9-14(12)21-2/h5-9H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,24,22,3,4,7,14,17,2,6,13,5,18,15,16,11,8,12,9,19,23,21,10/rA:24nCCCCCCCCOOCNCCCCCCOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s5d11;s11;s13;d14;s15;d16;d13s17;s18;s19;s16;s21;s15;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.12474 |
Area: | 510.469 |
Solvation: | -6.637 |
Coulombic: | -45.2993 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.09 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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