Chemical ID: 7001823

COc1ccc(cc1)n2c(=O)c3ccccc3nc2SCCC(=O)O
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

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