Chemical ID: 4694043

COc1cc(cc(c1OC)OC)C2c3ccc4ccccc4c3OC(=C2C#N)N
Chemical ID:
4694043
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OC)OC)C2c3ccc4ccccc4c3OC(=C2C#N)N
InChi [?]:
InChI=1/C23H20N2O4/c1-26-18-10-14(11-19(27-2)22(18)28-3)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(25)17(20)12-24/h4-11,20H,25H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,19,20,18,21,16,15,4,6,27,17,5,22,14,26,3,7,13,23,8,25,28,29,2,11,9,24/E:(1,2)(10,11)(18,19)(26,27)/rA:29cCOCCCCCCOCOCCCCCCCCCCCCOCCCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s16;s17;d18;s19;d20;d17s21;d14s22;s23;s24;s13d25;s26;t27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20N2O4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:7.68181
Area:580.615
Solvation:-6.83355
Coulombic:-50.4526
Bond Count [?]
All:32
Single:22
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:388.416
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.9
LogP (Chemaxon):3.48

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Descriptor Annotations

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