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Chemical ID: 6610341
Chemical ID:
6610341
Name [?]:
benzo[1,3]dioxol-5-ylcarbamoylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILES [?]:
c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=O)OCC(=O)Nc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H17N3O6/c24-18(21-12-5-6-15-16(9-12)29-11-28-15)10-27-19(25)8-7-17-22-14-4-2-1-3-13(14)20(26)23-17/h1-6,9H,7-8,10-11H2,(H,21,24)(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,22,23,12,13,26,17,28,21,5,4,24,25,10,18,14,7,20,11,9,19,15,8,16,29,27/rA:29nCCCCCCCONCNCCCOOCCONCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4d10;s10;s12;s13;d14;s14;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.51418 |
Area: | 624.343 |
Solvation: | -6.09439 |
Coulombic: | -79.5646 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.366 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.12 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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