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Chemical ID: 4571112
Chemical ID:
4571112
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3c6ccc(cc6)C(C)C
InChi [?]:
InChI=1/C31H31N3O2/c1-19(2)22-12-14-23(15-13-22)30-29-25(24-6-4-5-7-26(24)32-29)16-27-31(36)33(18-28(35)34(27)30)17-21-10-8-20(3)9-11-21/h4-15,19,27,30,32H,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:35,36,1,21,22,20,23,3,7,4,6,30,32,29,33,17,8,10,34,2,5,31,28,19,18,24,14,11,26,27,15,25,9,13,12,16/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:36cCCCCCCCCNCCONCCOCCCCCCCCNCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s11;s13;s9s14;d15;s14;s17;s18;s19;d20;s21;d22;d19s23;s24;d18s25;s13s26;s27;s28;d29;s30;d31;d28s32;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H31N3O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.9263 |
Area: | 696.146 |
Solvation: | -3.47738 |
Coulombic: | -48.0813 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 477.597 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.74 |
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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