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Chemical ID: 7436052
Chemical ID:
7436052
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3(C(=C(N(C4=C3C(=O)CCC4)c5cc(cc(c5)Cl)Cl)N)C#N)C(=O)N2
InChi [?]:
InChI=1/C23H16Cl2N4O2/c24-12-8-13(25)10-14(9-12)29-18-6-3-7-19(30)20(18)23(16(11-26)21(29)27)15-4-1-2-5-17(15)28-22(23)31/h1-2,4-5,8-10H,3,6-7,27H2,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,2,16,6,3,17,15,21,19,23,27,20,22,18,5,8,4,11,13,12,9,29,7,25,24,28,26,31,10,14,30/E:(9,10)(12,13)(24,25)/rA:31cCCCCCCCCCNCCCOCCCCCCCCCClClNCNCON/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s10;s7d11;s12;d13;s13;s15;s11s16;s10;s18;d19;s20;d21;d18s22;s22;s20;s9;s8;t27;s7;d29;s4s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16Cl2N4O2 |
All Atoms: | 47 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7232 |
Area: | 608.808 |
Solvation: | -3.49701 |
Coulombic: | -53.5591 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 451.304 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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