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Chemical ID: 5574598
Chemical ID:
5574598
Name [?]:
None
SMILES [?]:
COc1cc2c(cc1O)C3Cc4cc(c(cc4CN3CC2)OC)O
InChi [?]:
InChI=1/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,21,20,11,13,4,16,7,18,5,12,17,6,10,14,8,3,15,19,24,9,2,22/rA:24cCOCCCCCCOCCCCCCCCCNCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;d13;s14;d15;d12s16;s17;s10s18;s19;s5s20;s15;s22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21NO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.11281 |
Area: | 503.758 |
Solvation: | -6.48115 |
Coulombic: | -51.1361 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 327.374 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.87 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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