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Chemical ID: 4491511

c1cc(ccc1C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccc6c(c5)OCO6)Cl)[N+](=O)[O-]

Chemical ID:

4491511

Name [?]:

None

SMILES [?]:

c1cc(ccc1C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccc6c(c5)OCO6)Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H15ClN2O7/c26-15-4-8-18-17(10-15)23(29)21-22(14-2-5-16(6-3-14)28(31)32)27(25(30)24(21)35-18)11-13-1-7-19-20(9-13)34-12-33-19/h1-10,22H,11-12H2

InChi Info:

AuxInfo=1/0/N:24,1,5,14,2,4,25,15,28,12,22,30,23,6,13,3,11,16,26,27,8,7,9,18,19,32,21,33,10,20,34,35,31,29,17/E:(2,3)(5,6)(31,32)/CRV:28.5/rA:35cCCCCCCCCCOCCCCCCOCCONCCCCCCCOCOClN+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;d24;s25;d26;d23s27;s27;s29;s26s30;s13;s3;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₅ClN₂O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	6.45031
Area:	685.111
Solvation:	-10.6775
Coulombic:	-62.945

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	490.849
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.28
LogP (Chemaxon):	4.59

Name Annotations

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

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