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Chemical ID: 6918742
Chemical ID:
6918742
Name [?]:
None
SMILES [?]:
COc1cc-2c(cc1O)CC3c4c2c5c(cc4CCN3)OCO5
InChi [?]:
InChI=1/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,10,7,16,4,22,17,6,5,11,8,3,15,12,13,14,20,9,2,21,23/rA:23cCOCCCCCCOCCCCCCCCCCNOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s5s12;d13;s14;d15;d12s16;s17;s18;s11s19;s15;s21;s14s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO4 |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.6391 |
Area: | 454.531 |
Solvation: | -4.72418 |
Coulombic: | -48.5945 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 311.332 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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