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Chemical ID: 4479581

COCCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

4479581

Name [?]:

None

SMILES [?]:

COCCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H17ClN2O6/c1-29-10-2-9-23-18(12-3-6-14(7-4-12)24(27)28)17-19(25)15-11-13(22)5-8-16(15)30-20(17)21(23)26/h3-8,11,18H,2,9-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,23,27,14,24,26,15,5,3,12,22,13,25,11,16,8,7,9,18,19,21,6,28,10,20,29,30,2,17/E:(3,4)(6,7)(27,28)/CRV:24.5/rA:30cCOCCCNCCCOCCCCCCOCCOClCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s6s18;d19;s13;s7;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇ClN₂O₆
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	5.39502
Area:	627.049
Solvation:	-10.2812
Coulombic:	-53.9325

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	428.822
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.98
LogP (Chemaxon):	3.02

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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