Chemical ID: 4812691

CC(C)(C)C(=O)C1C(C(C2N1C=Cc3c2cccc3)(C#N)C#N)c4ccc(c(c4OC)OC)OC
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

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Descriptor Annotations

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