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Chemical ID: 7079665
Chemical ID:
7079665
Name [?]:
None
SMILES [?]:
CCN(CC)CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H22ClN3O5/c1-3-25(4-2)11-12-26-20(14-5-8-16(9-6-14)27(30)31)19-21(28)17-13-15(24)7-10-18(17)32-22(19)23(26)29/h5-10,13,20H,3-4,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,25,29,16,26,28,17,6,7,14,24,15,27,13,18,10,9,11,20,21,23,3,8,30,12,22,31,32,19/E:(1,2)(3,4)(5,6)(8,9)(30,31)/CRV:27.5/rA:32cCCNCCCCNCCCOCCCCCCOCCOClCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22ClN3O5 |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.9247 |
Area: | 682.752 |
Solvation: | -9.1441 |
Coulombic: | -51.6402 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 455.891 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.51 |
LogP (Chemaxon): | 3.79 |
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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