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Chemical ID: 5930161
Chemical ID:
5930161
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5
InChi [?]:
InChI=1/C26H25N3O2/c30-26(20-9-3-1-4-10-20)31-22-16-14-19(15-17-22)24-25(27-21-11-5-2-6-12-21)29-18-8-7-13-23(29)28-24/h1,3-4,7-10,13-18,21,27H,2,5-6,11-12H2
InChi Info:
AuxInfo=1/0/N:1,29,2,6,28,30,21,20,3,5,27,31,22,12,14,11,15,19,13,4,26,10,23,16,17,7,25,24,18,8,9/E:(3,4)(5,6)(9,10)(11,12)(14,15)(16,17)/rA:31nCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;s18;d19;s20;d21;s18s22;s16d23;s17;s25;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5251 |
Area: | 636.436 |
Solvation: | -2.38582 |
Coulombic: | -47.0051 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.496 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.41 |
LogP (Chemaxon): | 5.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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