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Chemical ID: 5901414
Chemical ID:
5901414
Name [?]:
N-[1-(7-chloro-3-methyl-4-oxo-quinazolin-2-yl)ethyl]naphthalene-1-carboxamide
SMILES [?]:
CC(c1nc2cc(ccc2c(=O)n1C)Cl)NC(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C22H18ClN3O2/c1-13(20-25-19-12-15(23)10-11-18(19)22(28)26(20)2)24-21(27)17-9-5-7-14-6-3-4-8-16(14)17/h3-13H,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,14,27,26,21,28,22,25,20,8,9,6,2,23,7,24,19,10,5,3,17,11,15,16,4,13,18,12/rA:28cCCCNCCCCCCCONCClNCOCCCCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s7;s2;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;d25;s26;s23d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18ClN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3454 |
Area: | 594.754 |
Solvation: | -2.5235 |
Coulombic: | -47.3386 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 391.85 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.38 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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