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Chemical ID: 4153421
Chemical ID:
4153421
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccc(cc4C)C
InChi [?]:
InChI=1/C21H20N4O2/c1-4-27-21(26)17-18-20(24-15-8-6-5-7-14(15)23-18)25(19(17)22)16-10-9-12(2)11-13(16)3/h5-11H,4,22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,26,2,13,12,14,11,22,21,24,23,25,15,10,20,6,7,18,8,4,19,16,9,17,5,3/rA:27nCCOCOCCCNCCCCCCNNCNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s8;d6s17;s18;s17;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N4O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0376 |
Area: | 573.818 |
Solvation: | -2.3079 |
Coulombic: | -55.3639 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 360.409 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.33 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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