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Chemical ID: 6591422
Chemical ID:
6591422
Name [?]:
4-[(5-hydroxy-2-methyl-phenyl)aminomethylene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILES [?]:
Cc1ccc(cc1NC=C2c3ccccc3C(=O)N(C2=O)Cc4ccc(cc4)OC)O
InChi [?]:
InChI=1/C25H22N2O4/c1-16-7-10-18(28)13-23(16)26-14-22-20-5-3-4-6-21(20)24(29)27(25(22)30)15-17-8-11-19(31-2)12-9-17/h3-14,26,28H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,13,14,12,15,3,24,28,4,25,27,6,9,22,2,23,5,26,11,16,10,7,17,20,8,19,31,18,21,29/E:(8,9)(11,12)/rA:31nCCCCCCCNCCCCCCCCCONCOCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s16;d17;s17;s10s19;d20;s19;s22;s23;d24;s25;d26;d23s27;s26;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9473 |
Area: | 620.144 |
Solvation: | -4.55627 |
Coulombic: | -63.0865 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 414.453 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.29 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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