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Chemical ID: 4848019
Chemical ID:
4848019
Name [?]:
None
SMILES [?]:
CCCn1c(=N)c(cc2c1nc3ccccn3c2=O)C(=O)NCc4ccccc4
InChi [?]:
InChI=1/C22H21N5O2/c1-2-11-27-19(23)16(21(28)24-14-15-8-4-3-5-9-15)13-17-20(27)25-18-10-6-7-12-26(18)22(17)29/h3-10,12-13,23H,2,11,14H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,14,15,25,29,13,3,16,8,23,24,7,9,12,5,10,20,18,6,22,11,17,4,21,19/E:(4,5)(8,9)/rA:29nCCCNCNCCCCNCCCCCNCOCONCCCCCCC/rB:s1;s2;s3;s4;w5;s5;d7;s8;s4d9;s10;d11;s12;d13;s14;d15;s12s16;s9s17;d18;s7;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N5O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4043 |
Area: | 609.372 |
Solvation: | -2.83003 |
Coulombic: | -63.9349 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.37 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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