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Chemical ID: 5929691
Chemical ID:
5929691
Name [?]:
[2-(9-benzylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] butanoate
SMILES [?]:
CCCC(=O)Oc1ccccc1c2c(n3ccc(cc3n2)C)NCc4ccccc4
InChi [?]:
InChI=1/C25H25N3O2/c1-3-9-23(29)30-21-13-8-7-12-20(21)24-25(26-17-19-10-5-4-6-11-19)28-15-14-18(2)16-22(28)27-24/h4-8,10-16,26H,3,9,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,28,27,29,10,9,3,26,30,11,8,17,16,19,24,18,25,12,7,20,4,13,14,23,21,15,5,6/E:(5,6)(10,11)/rA:30nCCCCOOCCCCCCCCNCCCCCNCNCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;d13;s14;s15;d16;s17;d18;s15s19;s13d20;s18;s14;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0098 |
Area: | 639.097 |
Solvation: | -2.9676 |
Coulombic: | -44.4559 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.485 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.75 |
LogP (Chemaxon): | 5.71 |
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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