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Chemical ID: 6824327
Chemical ID:
6824327
Name [?]:
N-[(5,5-dimethyl-2-oxo-1,3-dioxa-2$l^{5}-phosphacyclohex-2-yl)-(1H-indol-3-yl)methyl]-4-ethoxy-aniline
SMILES [?]:
CCOc1ccc(cc1)NC(c2c[nH]c3c2cccc3)P4(=O)OCC(CO4)(C)C
InChi [?]:
InChI=1/C22H27N2O4P/c1-4-26-17-11-9-16(10-12-17)24-21(29(25)27-14-22(2,3)15-28-29)19-13-23-20-8-6-5-7-18(19)20/h5-13,21,23-24H,4,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,29,2,18,19,17,20,6,8,5,9,13,24,26,7,4,16,12,15,11,25,14,10,22,3,23,27,21/E:(2,3)(9,10)(11,12)(14,15)(27,28)/rA:29cCCOCCCCCCNCCCNCCCCCCPOOCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;s14;s12s15;d16;s17;d18;d15s19;s11;d21;s21;s23;s24;s25;s21s26;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N2O4P |
All Atoms: | 56 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6493 |
Area: | 618.792 |
Solvation: | -4.82046 |
Coulombic: | -58.5598 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.28 |
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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