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Chemical ID: 7079941
Chemical ID:
7079941
Name [?]:
None
SMILES [?]:
CN(C)CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4cccc(c4)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H18ClN3O5/c1-23(2)8-9-24-18(12-4-3-5-14(10-12)25(28)29)17-19(26)15-11-13(22)6-7-16(15)30-20(17)21(24)27/h3-7,10-11,18H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,24,23,25,14,15,4,5,27,12,22,13,26,11,16,8,7,9,18,19,21,2,6,28,10,20,29,30,17/E:(1,2)(28,29)/CRV:25.5/rA:30cCNCCCNCCCOCCCCCCOCCOClCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s6s18;d19;s13;s7;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClN3O5 |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.6911 |
Area: | 633.427 |
Solvation: | -9.14457 |
Coulombic: | -51.2569 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.838 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.66 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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