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Chemical ID: 4145830
Chemical ID:
4145830
Name [?]:
3-(m-tolyl)-2-(4-oxo-3H-quinazolin-2-yl)-prop-2-enenitrile
SMILES [?]:
Cc1cccc(c1)C=C(C#N)c2[nH]c(=O)c3ccccc3n2
InChi [?]:
InChI=1/C18H13N3O/c1-12-5-4-6-13(9-12)10-14(11-19)17-20-16-8-3-2-7-15(16)18(22)21-17/h2-10H,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,19,4,3,5,17,20,7,8,10,2,6,9,16,21,12,14,11,22,13,15/rA:22nCCCCCCCCCCNCNCOCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;t10;s9;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;d12s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13N3O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0494 |
Area: | 483.914 |
Solvation: | -2.04845 |
Coulombic: | -32.6541 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 287.315 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.0 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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