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Chemical ID: 7425499
Chemical ID:
7425499
Name [?]:
None
SMILES [?]:
c1ccc(cc1)N2C3=C(C(=O)CCC3)C4(c5ccccc5NC4=O)C(=C2N)C#N
InChi [?]:
InChI=1/C23H18N4O2/c24-13-16-21(25)27(14-7-2-1-3-8-14)18-11-6-12-19(28)20(18)23(16)15-9-4-5-10-17(15)26-22(23)29/h1-5,7-10H,6,11-12,25H2,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,19,13,3,5,17,20,14,12,28,4,16,25,21,8,10,9,26,23,15,29,27,22,7,11,24/E:(2,3)(7,8)/rA:29cCCCCCCNCCCOCCCCCCCCCCNCOCCNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s10;s12;s8s13;s9;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s15;s7d25;s26;s25;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N4O2 |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0498 |
Area: | 537.792 |
Solvation: | -3.39498 |
Coulombic: | -53.8451 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 382.415 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.89 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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