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Chemical ID: 7079555
Chemical ID:
7079555
Name [?]:
None
SMILES [?]:
CCN(CC)CCN1C(c2c(=O)c3cc(c(cc3oc2C1=O)C)C)c4cccc(c4)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H27N3O5/c1-5-26(6-2)10-11-27-22(17-8-7-9-18(14-17)28(31)32)21-23(29)19-12-15(3)16(4)13-20(19)33-24(21)25(27)30/h7-9,12-14,22H,5-6,10-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,24,23,2,4,27,26,28,6,7,14,17,30,15,16,25,29,13,18,10,9,11,20,21,3,8,31,12,22,32,33,19/E:(1,2)(5,6)(31,32)/CRV:28.5/rA:33cCCNCCCCNCCCOCCCCCCOCCOCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s16;s15;s9;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27N3O5 |
All Atoms: | 60 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.21385 |
Area: | 687.732 |
Solvation: | -8.97945 |
Coulombic: | -51.6321 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.499 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.76 |
LogP (Chemaxon): | 4.21 |
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.
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