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Chemical ID: 6465597
Chemical ID:
6465597
Name [?]:
10-methyl-3-(4-oxo-3H-phthalazin-1-yl)-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CN1c2cc(ccc2OCC1=O)c3c4ccccc4c(=O)[nH]n3
InChi [?]:
InChI=1/C17H13N3O3/c1-20-13-8-10(6-7-14(13)23-9-15(20)21)16-11-4-2-3-5-12(11)17(22)19-18-16/h2-8H,9H2,1H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,16,17,15,18,6,7,4,10,5,14,19,3,8,11,13,20,23,22,2,12,21,9/rA:23nCNCCCCCCOCCOCCCCCCCCONN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s2s10;d11;s5;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;d13s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.34845 |
Area: | 476.059 |
Solvation: | -3.55303 |
Coulombic: | -45.9266 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 307.304 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.6 |
LogP (Chemaxon): | 1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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