Chemical ID: 6719670

c1ccc(cc1)CCn2c(=O)c3ccc(cc3[nH]c2=S)C(=O)[O-]
Chemical ID:
6719670
Name [?]:
4-oxo-3-phenethyl-2-thioxo-1H-quinazoline-7-carboxylate
SMILES [?]:
c1ccc(cc1)CCn2c(=O)c3ccc(cc3[nH]c2=S)C(=O)[O-]
InChi [?]:
InChI=1/C17H14N2O3S/c20-15-13-7-6-12(16(21)22)10-14(13)18-17(23)19(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,23)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,13,7,8,16,4,15,12,17,10,21,19,18,9,11,22,23,20/E:(2,3)(4,5)(21,22)/rA:23nCCCCCCCCNCOCCCCCCNCSCOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9s18;d19;s15;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13N2O3S-
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-29.0598
Area:516.956
Solvation:-41.9837
Coulombic:-33.5565
Bond Count [?]
All:25
Single:16
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:325.363
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.52
LogP (Chemaxon):3.67

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Descriptor Annotations

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