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Chemical ID: 4747957
Chemical ID:
4747957
Name [?]:
ethyl 4-oxo-3H-quinazoline-2-carboxylate
SMILES [?]:
CCOC(=O)c1[nH]c(=O)c2ccccc2n1
InChi [?]:
InChI=1/C11H10N2O3/c1-2-16-11(15)9-12-8-6-4-3-5-7(8)10(14)13-9/h3-6H,2H2,1H3,(H,12,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,12,13,11,14,10,15,6,8,4,16,7,9,5,3/rA:16nCCOCOCNCOCCCCCCN/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;d6s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.72814 |
Area: | 395.175 |
Solvation: | -2.15124 |
Coulombic: | -49.1134 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 218.209 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.07 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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