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Chemical ID: 6737463
Chemical ID:
6737463
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)N2C(=O)C3C4CC(C3C2=O)C=C4
InChi [?]:
InChI=1/C17H17NO4/c1-21-12-6-5-11(8-13(12)22-2)18-16(19)14-9-3-4-10(7-9)15(14)17(18)20/h3-6,8-10,14-15H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,21,22,5,4,16,7,17,15,6,3,8,18,14,19,12,11,20,13,2,9/E:(3,4)(9,10)(14,15)(16,17)(19,20)/rA:22cCOCCCCCCOCNCOCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s15;s16;s14s17;s11s18;d19;s17;s15d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO4 |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 5.78808 |
Area: | 466.938 |
Solvation: | -5.88536 |
Coulombic: | -37.6247 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.321 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.27 |
LogP (Chemaxon): | 1.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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