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Chemical ID: 5930204
Chemical ID:
5930204
Name [?]:
[2-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 3-phenylpropanoate
SMILES [?]:
c1ccc(cc1)CCC(=O)Oc2ccccc2c3c(n4ccccc4n3)NC5CCCCC5
InChi [?]:
InChI=1/C28H29N3O2/c32-26(19-18-21-11-3-1-4-12-21)33-24-16-8-7-15-23(24)27-28(29-22-13-5-2-6-14-22)31-20-10-9-17-25(31)30-27/h1,3-4,7-12,15-17,20,22,29H,2,5-6,13-14,18-19H2
InChi Info:
AuxInfo=1/0/N:1,31,2,6,30,32,15,14,23,22,3,5,29,33,16,13,24,7,8,21,4,28,17,12,25,9,18,19,27,26,20,10,11/E:(3,4)(5,6)(11,12)(13,14)/rA:33nCCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s19;s20;d21;s22;d23;s20s24;s18d25;s19;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1234 |
Area: | 675.851 |
Solvation: | -2.77289 |
Coulombic: | -45.4024 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.39 |
LogP (Chemaxon): | 6.27 |
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
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