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Chemical ID: 5307654
Chemical ID:
5307654
Name [?]:
None
SMILES [?]:
Cc1nc2c(c(cn2CCCN3CCOCC3)OC(=O)C)c4n1c5ccccc5n4
InChi [?]:
InChI=1/C22H25N5O3/c1-15-23-21-20(22-24-17-6-3-4-7-18(17)27(15)22)19(30-16(2)28)14-26(21)9-5-8-25-10-12-29-13-11-25/h3-4,6-7,14H,5,8-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,27,26,10,28,25,11,9,13,17,14,16,7,2,19,29,24,6,5,4,22,3,30,12,8,23,20,15,18/E:(10,11)(12,13)/rA:30nCCNCCCCNCCCNCCOCCOCOCCNCCCCCCN/rB:s1;d2;s3;d4;s5;d6;s4s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s6;s18;d19;s19;s5;s2s22;s23;s24;d25;s26;d27;d24s28;d22s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N5O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3776 |
Area: | 631.131 |
Solvation: | -4.40067 |
Coulombic: | -53.8226 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 407.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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