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Chemical ID: 7428608
Chemical ID:
7428608
Name [?]:
None
SMILES [?]:
CCn1c(c(c2c1nc3ccccc3n2)c4[nH]c5ccccc5n4)N
InChi [?]:
InChI=1/C19H16N6/c1-2-25-17(20)15(18-22-12-8-4-5-9-13(12)23-18)16-19(25)24-14-10-6-3-7-11(14)21-16/h3-10H,2,20H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,12,20,21,11,13,19,22,10,14,18,23,9,5,6,4,16,7,25,15,17,24,8,3/E:(4,5)(8,9)(12,13)(22,23)/rA:25nCCNCCCCNCCCCCCNCNCCCCCCNN/rB:s1;s2;s3;d4;s5;s3s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s5;s16;s17;s18;d19;s20;d21;d18s22;d16s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N6 |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0571 |
Area: | 518.806 |
Solvation: | -1.91304 |
Coulombic: | -53.4708 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.371 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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