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Chemical ID: 4898167
Chemical ID:
4898167
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)C2C(N3C=Cc4ccccc4C3C2(C#N)C#N)C(=O)N
InChi [?]:
InChI=1/C23H20N4O3/c1-29-17-8-7-15(11-18(17)30-2)19-20(22(26)28)27-10-9-14-5-3-4-6-16(14)21(27)23(19,12-24)13-25/h3-11,19-21H,1-2H3,(H2,26,28)
InChi Info:
AuxInfo=1/1/N:1,10,18,19,17,20,5,4,15,14,7,24,26,16,6,21,3,8,11,12,22,28,23,25,27,30,13,29,2,9/E:(12,13)(24,25)/rA:30cCOCCCCCCOCCCNCCCCCCCCCCCNCNCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;s13s21;s11s22;s23;t24;s23;t26;s12;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N4O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 7.56789 |
Area: | 578.154 |
Solvation: | -6.88596 |
Coulombic: | -52.3287 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 400.43 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.24 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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