Chemical ID: 7300032

CCOC(=O)CSc1nc2ccccc2c(=O)n1c3ccc(c(c3)Cl)F
Chemical ID:
7300032
Name [?]:
ethyl 2-[3-(3-chloro-4-fluoro-phenyl)-4-oxo-quinazolin-2-yl]sulfanylacetate
SMILES [?]:
CCOC(=O)CSc1nc2ccccc2c(=O)n1c3ccc(c(c3)Cl)F
InChi [?]:
InChI=1/C18H14ClFN2O3S/c1-2-25-16(23)10-26-18-21-15-6-4-3-5-12(15)17(24)22(18)11-7-8-14(20)13(19)9-11/h3-9H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,11,20,21,24,6,19,15,23,22,10,4,16,8,25,26,9,18,5,17,3,7/rA:26nCCOCOCSCNCCCCCCCONCCCCCCClF/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14ClFN2O3S
All Atoms:40
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.831
Area:581.084
Solvation:-3.69612
Coulombic:-46.0702
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:392.833
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.8
LogP (Chemaxon):4.11

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