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Chemical ID: 4826841
Chemical ID:
4826841
Name [?]:
None
SMILES [?]:
CCCN1CCC2(CC1)N3C(CC(=N3)c4ccc(cc4OC)OC)c5ccccc5O2
InChi [?]:
InChI=1/C25H31N3O3/c1-4-13-27-14-11-25(12-15-27)28-22(20-7-5-6-8-23(20)31-25)17-21(26-28)19-10-9-18(29-2)16-24(19)30-3/h5-10,16,22H,4,11-15,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,22,2,27,28,26,29,17,16,6,8,3,5,9,19,12,18,15,25,13,11,30,20,7,14,4,10,23,21,31/E:(11,12)(14,15)/rA:31cCCCNCCCCCNCCCNCCCCCCOCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s7;s10;s11;s12;s10d13;s13;s15;d16;s17;d18;d15s19;s20;s21;s18;s23;s11;s25;d26;s27;d28;d25s29;s7s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.52617 |
Area: | 635.705 |
Solvation: | -6.36645 |
Coulombic: | -32.2878 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.532 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.6 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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