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Chemical ID: 4587198
Chemical ID:
4587198
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)N2CCCCn3c2nc4c3c(=O)[nH]c(=O)n4C
InChi [?]:
InChI=1/C18H21N5O3/c1-3-26-13-8-6-12(7-9-13)22-10-4-5-11-23-14-15(19-17(22)23)21(2)18(25)20-16(14)24/h6-9H,3-5,10-11H2,1-2H3,(H,20,24,25)
InChi Info:
AuxInfo=1/1/N:1,26,2,12,13,6,8,5,9,11,14,7,4,19,18,20,16,23,17,22,25,10,15,21,24,3/E:(6,7)(8,9)/rA:26nCCOCCCCCCNCCCCNCNCCCONCONC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s10s15;d16;s17;s15d18;s19;d20;s20;s22;d23;s18s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N5O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82256 |
Area: | 535.651 |
Solvation: | -3.56871 |
Coulombic: | -66.0659 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 355.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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