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Chemical ID: 5778515
Chemical ID:
5778515
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(n(c2c1cc(c3c2cccc3)O)CCOc4ccccc4C)C
InChi [?]:
InChI=1/C25H25NO4/c1-4-29-25(28)23-17(3)26(13-14-30-22-12-8-5-9-16(22)2)24-19-11-7-6-10-18(19)21(27)15-20(23)24/h5-12,15,27H,4,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,30,2,26,17,16,25,27,18,15,24,20,21,11,28,7,13,14,10,12,23,6,9,4,8,19,5,3,22/rA:30nCCOCOCCNCCCCCCCCCCOCCOCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s14;d15;s16;s13d17;s12;s8;s20;s21;s22;s23;d24;s25;d26;d23s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25NO4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2077 |
Area: | 638.849 |
Solvation: | -3.76353 |
Coulombic: | -51.9377 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.47 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.8 |
LogP (Chemaxon): | 5.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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