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Chemical ID: 4085367
Chemical ID:
4085367
Name [?]:
None
SMILES [?]:
CN1CCc2cc3c(cc2C(=O)Cc4ccc(c(c4C1)OC)OC)OCO3
InChi [?]:
InChI=1/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,22,15,16,4,3,13,6,9,20,26,14,5,10,19,11,17,7,8,18,2,12,23,21,27,25/rA:27cCNCCCCCCCCCOCCCCCCCCOCOCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s2s19;s18;s21;s17;s23;s8;s25;s7s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23NO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.89296 |
Area: | 530.935 |
Solvation: | -6.38043 |
Coulombic: | -43.6421 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 369.411 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.31 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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