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Chemical ID: 4573161
Chemical ID:
4573161
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3c6ccc(cc6)C
InChi [?]:
InChI=1/C29H27N3O2/c1-18-7-11-20(12-8-18)16-31-17-26(33)32-25(29(31)34)15-23-22-5-3-4-6-24(22)30-27(23)28(32)21-13-9-19(2)10-14-21/h3-14,25,28,30H,15-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,21,22,20,23,3,7,30,32,4,6,29,33,17,8,10,2,31,5,28,19,18,24,14,11,26,27,15,25,9,13,12,16/E:(7,8)(9,10)(11,12)(13,14)/rA:34cCCCCCCCCNCCONCCOCCCCCCCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s11;s13;s9s14;d15;s14;s17;s18;s19;d20;s21;d22;d19s23;s24;d18s25;s13s26;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27N3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.8369 |
Area: | 652.248 |
Solvation: | -3.46928 |
Coulombic: | -47.4391 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 449.544 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.53 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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