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Chemical ID: 7079941

CN(C)CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4cccc(c4)[N+](=O)[O-]

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value