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Chemical ID: 7283119
Chemical ID:
7283119
Name [?]:
2-[(3,7-dibenzyl-2,6-dioxo-purin-1-yl)methyl]benzonitrile
SMILES [?]:
c1ccc(cc1)Cn2cnc3c2c(=O)n(c(=O)n3Cc4ccccc4)Cc5ccccc5C#N
InChi [?]:
InChI=1/C27H21N5O2/c28-15-22-13-7-8-14-23(22)18-32-26(33)24-25(29-19-30(24)16-20-9-3-1-4-10-20)31(27(32)34)17-21-11-5-2-6-12-21/h1-14,19H,16-18H2
InChi Info:
AuxInfo=1/0/N:1,23,2,6,22,24,30,29,3,5,21,25,31,28,33,7,19,26,9,4,20,32,27,12,11,13,16,34,10,8,18,15,14,17/E:(3,4)(5,6)(9,10)(11,12)/rA:34nCCCCCCCNCNCCCONCONCCCCCCCCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;d13;s13;s15;d16;s11s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s26;s27;d28;s29;d30;d27s31;s32;t33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H21N5O2 |
All Atoms: | 55 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4246 |
Area: | 656.451 |
Solvation: | -2.98667 |
Coulombic: | -55.8689 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 447.488 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.36 |
LogP (Chemaxon): | 5.56 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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