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Chemical ID: 7080478
Chemical ID:
7080478
Name [?]:
None
SMILES [?]:
COCCCN1C(c2c(=O)c3ccccc3oc2C1=O)c4cccc(c4)O
InChi [?]:
InChI=1/C21H19NO5/c1-26-11-5-10-22-18(13-6-4-7-14(23)12-13)17-19(24)15-8-2-3-9-16(15)27-20(17)21(22)25/h2-4,6-9,12,18,23H,5,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,23,4,22,24,12,15,5,3,26,21,25,11,16,8,7,9,18,19,6,27,10,20,2,17/rA:27cCOCCCNCCCOCCCCCCOCCOCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s6s18;d19;s7;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO5 |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.66042 |
Area: | 574.331 |
Solvation: | -5.69786 |
Coulombic: | -58.677 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 365.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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