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Chemical ID: 4563011
Chemical ID:
4563011
Name [?]:
None
SMILES [?]:
CCc1ccc(cc1)C(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C
InChi [?]:
InChI=1/C23H28NO4/c1-5-15-6-8-16(9-7-15)19(25)13-18-21-17(10-11-24(18,2)3)12-20-22(23(21)26-4)28-14-27-20/h6-9,12,18H,5,10-11,13-14H2,1-4H3/q+1
InChi Info:
AuxInfo=1/0/N:1,27,28,20,2,4,8,5,7,24,25,15,11,22,3,6,14,12,9,16,13,17,18,26,10,19,23,21/E:(2,3)(6,7)(8,9)/CRV:24+1/rA:28cCCCCCCCCCOCCCCCCCCOCOCOCCN+CC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s17;s21;s16s22;s14;s24;s12s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28NO4+ |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -15.8244 |
Area: | 569.994 |
Solvation: | -30.0743 |
Coulombic: | -8.52007 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.473 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.5 |
LogP (Chemaxon): | -1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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