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Chemical ID: 4495871
Chemical ID:
4495871
Name [?]:
None
SMILES [?]:
CCc1c2c(n[nH]1)OC(=C(C23c4ccccc4N(C3=O)Cc5ccccc5)C#N)N
InChi [?]:
InChI=1/C23H19N5O2/c1-2-17-19-21(27-26-17)30-20(25)16(12-24)23(19)15-10-6-7-11-18(15)28(22(23)29)13-14-8-4-3-5-9-14/h3-11H,2,13,25H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,25,24,26,14,15,23,27,13,16,28,21,22,12,10,3,17,4,9,5,19,11,29,30,7,6,18,20,8/E:(4,5)(8,9)/rA:30cCCCCCNNOCCCCCCCCCNCOCCCCCCCCNN/rB:s1;s2;d3;s4;d5;s3s6;s5;s8;d9;s4s10;s11;s12;d13;s14;d15;d12s16;s17;s11s18;d19;s18;s21;s22;d23;s24;d25;d22s26;s10;t28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N5O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1241 |
Area: | 548.423 |
Solvation: | -3.58651 |
Coulombic: | -54.9807 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 397.429 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.81 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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