Chemical ID: 4578145

COc1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CCCc6ccccc6
Chemical ID:
4578145
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CCCc6ccccc6
InChi [?]:
InChI=1/C30H29N3O3/c1-36-22-15-13-21(14-16-22)29-28-24(23-11-5-6-12-25(23)31-28)18-26-30(35)32(19-27(34)33(26)29)17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16,26,29,31H,7,10,17-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,34,33,35,14,15,29,32,36,30,13,16,5,7,4,8,28,19,24,31,6,3,12,11,17,20,22,10,9,26,18,25,21,23,27,2/E:(3,4)(8,9)(13,14)(15,16)/rA:36cCOCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;s28;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H29N3O3
All Atoms:36
Heavy Atoms:36
Chiral Atoms:2
ZAP Information [?]
Total:12.5029
Area:709.397
Solvation:-5.23203
Coulombic:-54.2747
Bond Count [?]
All:41
Single:29
Double:12
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:479.57
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.08
LogP (Chemaxon):4.48

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue