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Chemical ID: 6233853
Chemical ID:
6233853
Name [?]:
None
SMILES [?]:
CCOC(=O)c1cc2c(nc3ccccn3c2=O)n(c1=NC(=O)C)CCCOC
InChi [?]:
InChI=1/C20H22N4O5/c1-4-29-20(27)15-12-14-17(22-16-8-5-6-9-23(16)19(14)26)24(10-7-11-28-3)18(15)21-13(2)25/h5-6,8-9,12H,4,7,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,29,2,13,14,26,12,15,25,27,7,22,8,6,11,9,20,17,4,21,10,16,19,23,18,5,28,3/rA:29nCCOCOCCCCNCCCCCNCONCNCOCCCCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;d10;s11;d12;s13;d14;s11s15;s8s16;d17;s9;s6s19;w20;s21;d22;s22;s19;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1886 |
Area: | 603.054 |
Solvation: | -4.88771 |
Coulombic: | -69.1973 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.56 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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