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Chemical ID: 6627573

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6627573

Name [?]:

[2-ethoxy-4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H20ClN3O7/c1-2-33-22-13-16(3-12-21(22)35-24(30)17-4-6-18(25)7-5-17)14-26-27-23(29)15-34-20-10-8-19(9-11-20)28(31)32/h3-14H,2,15H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,7,14,18,15,17,29,31,28,32,8,5,20,25,6,13,16,30,27,9,4,23,11,19,21,22,33,24,12,34,35,3,26,10/E:(4,5)(6,7)(8,9)(10,11)(31,32)/CRV:28.5/rA:35nCCOCCCCCCOCOCCCCCCClCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀ClN₃O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	5.74995
Area:	768.809
Solvation:	-13.4703
Coulombic:	-63.8541

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	497.884
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	5.64
LogP (Chemaxon):	4.81

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