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Chemical ID: 4894054
Chemical ID:
4894054
Name [?]:
None
SMILES [?]:
CCCCCn1c2c(cc(c1=NC(=O)c3ccc(cc3)OCC)C(=O)OCC)c(=O)n4cccc(c4n2)C
InChi [?]:
InChI=1/C29H32N4O5/c1-5-8-9-16-32-25-22(28(35)33-17-10-11-19(4)24(33)30-25)18-23(29(36)38-7-3)26(32)31-27(34)20-12-14-21(15-13-20)37-6-2/h10-15,17-18H,5-9,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,28,38,2,22,27,3,4,33,34,16,20,17,19,5,32,9,35,15,18,8,10,36,7,11,13,29,24,37,12,6,31,14,30,25,21,26/E:(12,13)(14,15)/rA:38nCCCCCNCCCCCNCOCCCCCCOCCCOOCCCONCCCCCNC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s6s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;s10;d24;s24;s26;s27;s8;d29;s29;s31;d32;s33;d34;s31s35;s7d36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N4O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7131 |
Area: | 730.005 |
Solvation: | -4.53703 |
Coulombic: | -72.9916 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 516.588 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.51 |
LogP (Chemaxon): | 5.15 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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