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Chemical ID: 4813300
Chemical ID:
4813300
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)OC)C2=NN3C(C2)c4ccccc4OC35CCN(CC5)Cc6ccccc6
InChi [?]:
InChI=1/C29H31N3O3/c1-33-22-12-13-23(28(18-22)34-2)25-19-26-24-10-6-7-11-27(24)35-29(32(26)30-25)14-16-31(17-15-29)20-21-8-4-3-5-9-21/h3-13,18,26H,14-17,19-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,33,32,34,18,19,31,35,17,20,4,5,24,28,25,27,8,15,29,30,3,6,16,11,14,21,7,23,12,26,13,2,9,22/E:(4,5)(8,9)(14,15)(16,17)/rA:35cCOCCCCCCOCCNNCCCCCCCCOCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s12;s13;s11s14;s14;s16;d17;s18;d19;d16s20;s21;s13s22;s23;s24;s25;s26;s23s27;s26;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31N3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5439 |
Area: | 694.047 |
Solvation: | -6.80723 |
Coulombic: | -33.5481 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 469.575 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.53 |
LogP (Chemaxon): | 5.42 |
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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