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Chemical ID: 4894929
Chemical ID:
4894929
Name [?]:
None
SMILES [?]:
CCN(CC)CCCN1C(c2c(=O)c3ccccc3oc2C1=O)c4ccc(cc4)OCC=C
InChi [?]:
InChI=1/C27H30N2O4/c1-4-18-32-20-14-12-19(13-15-20)24-23-25(30)21-10-7-8-11-22(21)33-26(23)27(31)29(24)17-9-16-28(5-2)6-3/h4,7-8,10-15,24H,1,5-6,9,16-18H2,2-3H3
InChi Info:
AuxInfo=1/0/N:33,1,5,32,2,4,16,17,7,15,18,25,29,26,28,6,8,31,24,27,14,19,11,10,12,21,22,3,9,13,23,30,20/E:(2,3)(5,6)(12,13)(14,15)/rA:33cCCNCCCCCNCCCOCCCCCCOCCOCCCCCCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s10;s24;d25;s26;d27;d24s28;s27;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1556 |
Area: | 679.871 |
Solvation: | -4.84113 |
Coulombic: | -49.7244 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 446.538 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.01 |
LogP (Chemaxon): | 3.86 |
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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