Chemical ID: 4153421

CCOC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccc(cc4C)C
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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