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Chemical ID: 4563311
Chemical ID:
4563311
Name [?]:
None
SMILES [?]:
CN1CCc2cc3c(c(c2C1CC(=O)c4cc5ccccc5o4)OC)OCO3
InChi [?]:
InChI=1/C22H21NO5/c1-23-8-7-14-10-19-21(27-12-26-19)22(25-2)20(14)15(23)11-16(24)18-9-13-5-3-4-6-17(13)28-18/h3-6,9-10,15H,7-8,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,19,20,18,21,4,3,16,6,12,27,17,5,11,13,22,15,7,10,8,9,2,14,24,28,26,23/rA:28cCNCCCCCCCCCCCOCCCCCCCCOOCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;d13;s13;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s9;s24;s8;s26;s7s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.58177 |
Area: | 553.595 |
Solvation: | -5.2581 |
Coulombic: | -45.8273 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 379.406 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.93 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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