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Chemical ID: 4861747
Chemical ID:
4861747
Name [?]:
None
SMILES [?]:
CCn1c(=N)c(cc2c1nc3ccccn3c2=O)C(=O)NCc4ccc(cc4)C
InChi [?]:
InChI=1/C22H21N5O2/c1-3-26-19(23)16(21(28)24-13-15-9-7-14(2)8-10-15)12-17-20(26)25-18-6-4-5-11-27(18)22(17)29/h4-12,23H,3,13H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,29,2,13,14,12,25,27,24,28,15,7,22,26,23,6,8,11,4,9,19,17,5,21,10,3,16,20,18/E:(7,8)(9,10)/rA:29nCCNCNCCCCNCCCCCNCOCONCCCCCCCC/rB:s1;s2;s3;w4;s4;d6;s7;s3d8;s9;d10;s11;d12;s13;d14;s11s15;s8s16;d17;s6;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N5O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3301 |
Area: | 605.573 |
Solvation: | -2.8092 |
Coulombic: | -63.2692 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.45 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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