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Chemical ID: 7079665

CCN(CC)CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)[N+](=O)[O-]

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

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