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Chemical ID: 3964509
Chemical ID:
3964509
Name [?]:
None
SMILES [?]:
c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N
InChi [?]:
InChI=1/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,10,26,27,4,5,13,12,30,7,32,20,18,24,22,25,3,28,19,6,8,14,9,29,15,33,21,17,23,11,16,31/rA:33cCCCCCCCCCCNCCCCONCCCNCNCCCCCCCOCN/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s9;s11;s12;s13;s11s14;d15;s14;s17;s18;d19;s20;d21;s19s22;s23;s24;s25;d26;s27;d28;d25s29;s6s29;s28;t32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H21N5O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.73706 |
Area: | 568.964 |
Solvation: | -4.48704 |
Coulombic: | -47.5624 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 11 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 435.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.08 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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