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Chemical ID: 5210399
Chemical ID:
5210399
Name [?]:
None
SMILES [?]:
CCN(CC)CCNc1c2ccc3cccnc3c2ncc1C(=O)OCC
InChi [?]:
InChI=1/C21H26N4O2/c1-4-25(5-2)13-12-23-19-16-10-9-15-8-7-11-22-18(15)20(16)24-14-17(19)21(26)27-6-3/h7-11,14H,4-6,12-13H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,5,27,2,4,26,15,14,12,11,16,7,6,21,13,10,22,18,9,19,23,17,8,20,3,24,25/E:(1,2)(4,5)/rA:27nCCNCCCCNCCCCCCCCNCCNCCCOOCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s19;d20;d9s21;s22;d23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N4O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3588 |
Area: | 600.749 |
Solvation: | -3.65989 |
Coulombic: | -46.2722 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 366.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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