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Chemical ID: 5368685

c1ccc2c(c1)c(nn(c2=O)CC(=O)Nc3cc(ccc3Cl)[N+](=O)[O-])C(=O)O

Chemical ID:

5368685

Name [?]:

3-[(2-chloro-5-nitro-phenyl)carbamoylmethyl]-4-oxo-phthalazine-1-carboxylic acid

SMILES [?]:

c1ccc2c(c1)c(nn(c2=O)CC(=O)Nc3cc(ccc3Cl)[N+](=O)[O-])C(=O)O

InChi [?]:

InChI=1/C17H11ClN4O6/c18-12-6-5-9(22(27)28)7-13(12)19-14(23)8-21-16(24)11-4-2-1-3-10(11)15(20-21)17(25)26/h1-7H,8H2,(H,19,23)(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,19,20,17,12,18,5,4,21,16,13,7,10,26,22,15,8,9,23,14,11,27,28,24,25/E:(25,26)(27,28)/CRV:22.5/rA:28nCCCCCCCNNCOCCONCCCCCCClN+OO-COO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s18;d23;s23;s7;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₁ClN₄O₆
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.83538
Area:	589.208
Solvation:	-8.89483
Coulombic:	-76.161

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	402.745
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.53
LogP (Chemaxon):	1.63

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

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Chemical Mix	Source	External ID	Descriptor	Value