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Chemical ID: 4891535
Chemical ID:
4891535
Name [?]:
2-butyl-3-(2,4-dimethylphenyl)-quinazolin-4-one
SMILES [?]:
CCCCc1nc2ccccc2c(=O)n1c3ccc(cc3C)C
InChi [?]:
InChI=1/C20H22N2O/c1-4-5-10-19-21-17-9-7-6-8-16(17)20(23)22(19)18-12-11-14(2)13-15(18)3/h6-9,11-13H,4-5,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,22,2,3,10,9,11,8,4,18,17,20,19,21,12,7,16,5,13,6,15,14/rA:23nCCCCCNCCCCCCCONCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;s12;d13;s5s13;s15;s16;d17;s18;d19;d16s20;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.31 |
Area: | 518.428 |
Solvation: | -1.65067 |
Coulombic: | -24.446 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.7 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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