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Chemical ID: 4806254

c1cc(ccc1C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCO)Cl)[N+](=O)[O-]

Chemical ID:

4806254

Name [?]:

None

SMILES [?]:

c1cc(ccc1C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCO)Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H15ClN2O6/c21-12-4-7-15-14(10-12)18(25)16-17(11-2-5-13(6-3-11)23(27)28)22(8-1-9-24)20(26)19(16)29-15/h2-7,10,17,24H,1,8-9H2

InChi Info:

AuxInfo=1/0/N:23,1,5,14,2,4,15,22,24,12,6,13,3,11,16,8,7,9,18,19,26,21,27,25,10,20,28,29,17/E:(2,3)(5,6)(27,28)/CRV:23.5/rA:29cCCCCCCCCCOCCCCCCOCCONCCCOClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s18;d19;s7s19;s21;s22;s23;s24;s13;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅ClN₂O₆
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	5.29592
Area:	618.413
Solvation:	-10.1644
Coulombic:	-62.4725

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	414.796
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.46
LogP (Chemaxon):	2.74

Name Annotations

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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