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Chemical ID: 4188631
Chemical ID:
4188631
Name [?]:
2-allylsulfanyl-3-phenyl-quinazolin-4-one
SMILES [?]:
C=CCSc1nc2ccccc2c(=O)n1c3ccccc3
InChi [?]:
InChI=1/C17H14N2OS/c1-2-12-21-17-18-15-11-7-6-10-14(15)16(20)19(17)13-8-4-3-5-9-13/h2-11H,1,12H2
InChi Info:
AuxInfo=1/0/N:1,2,19,18,20,10,9,17,21,11,8,3,16,12,7,13,5,6,15,14,4/E:(4,5)(8,9)/rA:21nCCCSCNCCCCCCCONCCCCCC/rB:d1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;s12;d13;s5s13;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3366 |
Area: | 481.79 |
Solvation: | -1.70816 |
Coulombic: | -27.4554 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.372 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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