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Chemical ID: 4132879
Chemical ID:
4132879
Name [?]:
None
SMILES [?]:
CCCn1c(=N)c(cc2c1nc3c(cccn3c2=O)C)C(=O)NCc4ccccc4
InChi [?]:
InChI=1/C23H23N5O2/c1-3-11-27-19(24)17(22(29)25-14-16-9-5-4-6-10-16)13-18-21(27)26-20-15(2)8-7-12-28(20)23(18)30/h4-10,12-13,24H,3,11,14H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,20,2,28,27,29,15,14,26,30,3,16,8,24,13,25,7,9,5,12,10,21,18,6,23,11,4,17,22,19/E:(5,6)(9,10)/rA:30nCCCNCNCCCCNCCCCCNCOCCONCCCCCCC/rB:s1;s2;s3;s4;w5;s5;d7;s8;s4d9;s10;d11;s12;d13;s14;d15;s12s16;s9s17;d18;s13;s7;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N5O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7634 |
Area: | 620.856 |
Solvation: | -2.75802 |
Coulombic: | -64.0015 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.461 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.52 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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