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Chemical ID: 4812691
Chemical ID:
4812691
Name [?]:
None
SMILES [?]:
CC(C)(C)C(=O)C1C(C(C2N1C=Cc3c2cccc3)(C#N)C#N)c4ccc(c(c4OC)OC)OC
InChi [?]:
InChI=1/C28H29N3O4/c1-27(2,3)26(32)22-21(19-11-12-20(33-4)24(35-6)23(19)34-5)28(15-29,16-30)25-18-10-8-7-9-17(18)13-14-31(22)25/h7-14,21-22,25H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,35,31,33,18,17,19,16,25,26,13,12,20,22,14,15,24,27,8,7,29,28,10,5,2,9,21,23,11,6,34,30,32/E:(1,2,3)(15,16)(29,30)/rA:35cCCCCCOCCCCNCCCCCCCCCNCNCCCCCCOCOCOC/rB:s1;s2;s2;s2;d5;s5;s7;s8;s9;s7s10;s11;d12;s13;s10s14;d15;s16;d17;d14s18;s9;t20;s9;t22;s8;s24;d25;s26;d27;d24s28;s29;s30;s28;s32;s27;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29N3O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.38851 |
Area: | 637.204 |
Solvation: | -6.54159 |
Coulombic: | -44.4752 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 471.548 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.76 |
LogP (Chemaxon): | 5.49 |
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.
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