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Chemical ID: 4580197
Chemical ID:
4580197
Name [?]:
None
SMILES [?]:
CCCCOCCCN1CC(=O)N2C(C1=O)Cc3c4ccccc4[nH]c3C2CCc5ccccc5
InChi [?]:
InChI=1/C29H35N3O3/c1-2-3-17-35-18-9-16-31-20-27(33)32-25(15-14-21-10-5-4-6-11-21)28-23(19-26(32)29(31)34)22-12-7-8-13-24(22)30-28/h4-8,10-13,25-26,30H,2-3,9,14-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,33,32,34,21,22,7,31,35,20,23,29,28,8,4,6,17,10,30,19,18,24,27,14,11,26,15,25,9,13,12,16,5/E:(5,6)(10,11)/rA:35cCCCCOCCCNCCONCCOCCCCCCCCNCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d11;s11;s13;s9s14;d15;s14;s17;s18;s19;d20;s21;d22;d19s23;s24;d18s25;s13s26;s27;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H35N3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.6097 |
Area: | 725.393 |
Solvation: | -4.52516 |
Coulombic: | -55.2244 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.607 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.22 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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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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