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Chemical ID: 4578909
Chemical ID:
4578909
Name [?]:
None
SMILES [?]:
CCOc1ccccc1c2c3c(cc(n2)C(=O)NCC4CCCO4)c5ccccc5[nH]3
InChi [?]:
InChI=1/C25H25N3O3/c1-2-30-22-12-6-4-10-18(22)23-24-19(17-9-3-5-11-20(17)27-24)14-21(28-23)25(29)26-15-16-8-7-13-31-16/h3-6,9-12,14,16,27H,2,7-8,13,15H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,27,7,28,6,22,21,26,8,29,5,23,13,19,20,25,9,12,30,14,4,10,11,16,18,31,15,17,3,24/rA:31cCCOCCCCCCCCCCCNCONCCCCCOCCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s18;s19;s20;s21;s22;s20s23;s12;s25;d26;s27;d28;d25s29;s11s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1225 |
Area: | 644.659 |
Solvation: | -4.99403 |
Coulombic: | -56.2916 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.484 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.49 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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