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Chemical ID: 6910493
Chemical ID:
6910493
Name [?]:
None
SMILES [?]:
C[NH+](C)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)OCC=C
InChi [?]:
InChI=1/C25H25ClN2O4/c1-4-14-31-18-9-6-16(7-10-18)22-21-23(29)19-15-17(26)8-11-20(19)32-24(21)25(30)28(22)13-5-12-27(2)3/h4,6-11,15,22H,1,5,12-14H2,2-3H3/p+1
InChi Info:
AuxInfo=1/1/N:32,1,3,31,5,24,28,15,25,27,16,4,6,30,13,23,14,26,12,17,9,8,10,19,20,22,2,7,11,21,29,18/E:(2,3)(6,7)(9,10)/rA:32cCN+CCCCNCCCOCCCCCCOCCOClCCCCCCOCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;s26;s29;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26ClN2O4+ |
All Atoms: | 58 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -18.7068 |
Area: | 684.593 |
Solvation: | -35.8216 |
Coulombic: | -14.1702 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 453.938 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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