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Chemical ID: 5517596
Chemical ID:
5517596
Name [?]:
3-phenethyl-1,2,4,6,7,8-hexahydroquinazolin-5-one
SMILES [?]:
c1ccc(cc1)CCN2CC3=C(CCCC3=O)NC2
InChi [?]:
InChI=1/C16H20N2O/c19-16-8-4-7-15-14(16)11-18(12-17-15)10-9-13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,3,5,13,15,7,8,10,19,4,11,12,16,18,9,17/E:(2,3)(5,6)/rA:19cCCCCCCCCNCCCCCCCONC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;s13;s14;s11s15;d16;s12;s9s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.77208 |
Area: | 452.734 |
Solvation: | -2.54627 |
Coulombic: | -24.5713 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 256.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.66 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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