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Chemical ID: 5612454
Chemical ID:
5612454
Name [?]:
None
SMILES [?]:
c1ccc(cc1)Cn2cnc(n2)NC3=Nc4cccc5c4c3ccc5
InChi [?]:
InChI=1/C20H15N5/c1-2-6-14(7-3-1)12-25-13-21-20(24-25)23-19-16-10-4-8-15-9-5-11-17(22-19)18(15)16/h1-11,13H,12H2,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,24,18,3,5,25,19,23,17,7,9,4,20,22,16,21,14,11,10,15,13,12,8/E:(2,3)(6,7)/rA:25nCCCCCCCNCNCNNCNCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s11;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;d22;s23;s20d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15N5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.255 |
Area: | 531.291 |
Solvation: | -3.02729 |
Coulombic: | -31.3238 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 325.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.07 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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