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Chemical ID: 7001823
Chemical ID:
7001823
Name [?]:
3-[3-(4-methoxyphenyl)-4-oxo-quinazolin-2-yl]sulfanylpropanoic acid
SMILES [?]:
COc1ccc(cc1)n2c(=O)c3ccccc3nc2SCCC(=O)O
InChi [?]:
InChI=1/C18H16N2O4S/c1-24-13-8-6-12(7-9-13)20-17(23)14-4-2-3-5-15(14)19-18(20)25-11-10-16(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,16,5,7,4,8,22,21,6,3,12,17,23,10,19,18,9,24,25,11,2,20/E:(6,7)(8,9)(21,22)/rA:25nCOCCCCCCNCOCCCCCCNCSCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O4S |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.66358 |
Area: | 554.696 |
Solvation: | -4.20382 |
Coulombic: | -56.6838 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.55 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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