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Chemical ID: 4503357
Chemical ID:
4503357
Name [?]:
None
SMILES [?]:
CCc1cc2c3c(c1)C4(c5c(c6ccccc6[nH]5)CCN4)C(=O)N3C(CC2C)(C)C
InChi [?]:
InChI=1/C26H29N3O/c1-5-16-12-19-15(2)14-25(3,4)29-22(19)20(13-16)26(24(29)30)23-18(10-11-27-26)17-8-6-7-9-21(17)28-23/h6-9,12-13,15,27-28H,5,10-11,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,29,30,2,14,15,13,16,19,20,4,8,26,27,3,12,11,5,7,17,6,10,22,25,9,21,18,24,23/E:(3,4)/rA:30cCCCCCCCCCCCCCCCCCNCCNCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s9;d22;s6s22;s24;s25;s5s26;s27;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.5407 |
Area: | 580.752 |
Solvation: | -1.9781 |
Coulombic: | -40.4339 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 399.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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