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Chemical ID: 4586213
Chemical ID:
4586213
Name [?]:
None
SMILES [?]:
CCN(CC)c1ccc(cc1)C=CC23C(c4ccccc4N2CCC(=O)N3)(C)C
InChi [?]:
InChI=1/C25H31N3O/c1-5-27(6-2)20-13-11-19(12-14-20)15-17-25-24(3,4)21-9-7-8-10-22(21)28(25)18-16-23(29)26-25/h7-15,17H,5-6,16,18H2,1-4H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,5,28,29,2,4,18,19,17,20,8,10,7,11,12,24,13,23,9,6,16,21,25,15,14,27,3,22,26/E:(1,2)(3,4)(5,6)(11,12)(13,14)/rA:29cCCNCCCCCCCCCCCCCCCCCCNCCCONCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;s16;d17;s18;d19;d16s20;s14s21;s22;s23;s24;d25;s14s25;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N3O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5892 |
Area: | 558.949 |
Solvation: | -3.38455 |
Coulombic: | -35.395 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.533 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.98 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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