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Chemical ID: 4448245
Chemical ID:
4448245
Name [?]:
5-[(7-ethyl-1H-indol-3-yl)methylene]-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CCc1cccc2c1[nH]cc2C=C3C(=O)N(C(=O)N(C3=O)C)C
InChi [?]:
InChI=1/C17H17N3O3/c1-4-10-6-5-7-12-11(9-18-14(10)12)8-13-15(21)19(2)17(23)20(3)16(13)22/h5-9,18H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,2,5,4,6,12,10,3,11,7,13,8,20,14,17,9,19,16,21,15,18/E:(2,3)(15,16)(19,20)(21,22)/rA:23nCCCCCCCCNCCCCCONCONCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7d10;s11;d12;s13;d14;s14;s16;d17;s17;s13s19;d20;s19;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.45051 |
Area: | 492.913 |
Solvation: | -2.87232 |
Coulombic: | -55.5634 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 311.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.74 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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