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Chemical ID: 5901401
Chemical ID:
5901401
Name [?]:
N-[1-(7-chloro-3-methyl-4-oxo-quinazolin-2-yl)ethyl]-4-fluoro-benzamide
SMILES [?]:
CC(c1nc2cc(ccc2c(=O)n1C)Cl)NC(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C18H15ClFN3O2/c1-10(21-17(24)11-3-6-13(20)7-4-11)16-22-15-9-12(19)5-8-14(15)18(25)23(16)2/h3-10H,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,14,20,24,8,21,23,9,6,2,19,7,22,10,5,3,17,11,15,25,16,4,13,18,12/E:(3,4)(6,7)/rA:25cCCCNCCCCCCCONCClNCOCCCCCCF/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s7;s2;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClFN3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3312 |
Area: | 549.136 |
Solvation: | -3.39725 |
Coulombic: | -49.0163 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 359.782 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.27 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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