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Chemical ID: 7020906

c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-])Cl

Chemical ID:

7020906

Name [?]:

[4-[4-(4-nitrobenzoyl)aminobutanoylaminoiminomethyl]phenyl] 2-chlorobenzoate

SMILES [?]:

c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C25H21ClN4O6/c26-22-5-2-1-4-21(22)25(33)36-20-13-7-17(8-14-20)16-28-29-23(31)6-3-15-27-24(32)18-9-11-19(12-10-18)30(34)35/h1-2,4-5,7-14,16H,3,6,15H2,(H,27,32)(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,2,22,6,3,21,12,14,28,32,29,31,11,15,23,16,13,27,30,10,5,4,19,25,7,36,24,17,18,33,20,26,8,34,35,9/E:(7,8)(9,10)(11,12)(13,14)(34,35)/CRV:30.5/rA:36nCCCCCCCOOCCCCCCCNNCOCCCNCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;s22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;d33;s33;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₄O₆
All Atoms:	57
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	8.65645
Area:	808.758
Solvation:	-11.5625
Coulombic:	-70.866

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	508.91
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	5.57
LogP (Chemaxon):	4.3

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value