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Chemical ID: 4537128
Chemical ID:
4537128
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1OC)C2C3=C(CC(CC3=O)c4ccc(c(c4)OC)OC)Nc5ccccc5N2
InChi [?]:
InChI=1/C31H34N2O5/c1-5-14-38-27-13-11-20(18-29(27)37-4)31-30-24(32-22-8-6-7-9-23(22)33-31)15-21(16-25(30)34)19-10-12-26(35-2)28(17-19)36-3/h6-13,17-18,21,31-33H,5,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,30,28,12,2,34,35,33,36,22,7,23,6,3,16,18,26,9,21,8,17,32,37,15,19,24,5,25,10,14,13,31,38,20,29,27,11,4/rA:38cCCCOCCCCCCOCCCCCCCCOCCCCCCOCOCNCCCCCCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;s16;s17;s14s18;d19;s17;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s15;s31;s32;d33;s34;d35;d32s36;s13s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.59271 |
Area: | 755.321 |
Solvation: | -9.29031 |
Coulombic: | -59.8528 |
Bond Count [?]
All: | 42 |
Single: | 31 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 514.612 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.29 |
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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