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Chemical ID: 5876532
Chemical ID:
5876532
Name [?]:
N-[1-[3-(3-chlorophenyl)-4-oxo-quinazolin-2-yl]propyl]-4-fluoro-N-pentyl-benzamide
SMILES [?]:
CCCCCN(C(CC)c1nc2ccccc2c(=O)n1c3cccc(c3)Cl)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C29H29ClFN3O2/c1-3-5-8-18-33(28(35)20-14-16-22(31)17-15-20)26(4-2)27-32-25-13-7-6-12-24(25)29(36)34(27)23-11-9-10-21(30)19-23/h6-7,9-17,19,26H,3-5,8,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,8,3,15,14,4,23,24,22,16,13,31,35,32,34,5,26,30,25,33,21,17,12,7,10,28,18,27,36,11,6,20,29,19/E:(14,15)(16,17)/rA:36cCCCCCNCCCCNCCCCCCCONCCCCCCClCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;s7;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s10s18;s20;s21;d22;s23;d24;d21s25;s25;s6;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29ClFN3O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0634 |
Area: | 703.889 |
Solvation: | -3.53381 |
Coulombic: | -47.9107 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 506.011 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.26 |
LogP (Chemaxon): | 6.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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