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Chemical ID: 4578145
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.
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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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