CID 175955110

C21H18ClN3NaO3 — CID 175955110

IUPAC—
SMILESCc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(N(C)C)cc4)cc23)on1.[Na]
InChIInChI=1S/C21H18ClN3O3.Na/c1-11-8-18(28-24-11)20(26)19-15-9-14(16(22)10-17(15)23-21(19)27)12-4-6-13(7-5-12)25(2)3;/h4-10,23,27H,1-3H3;
InChIKeyRWOTWTOHFAJZKK-UHFFFAOYSA-N
MW418.84 g/mol
LogP4.41
Rot. Bonds4

About CID 175955110

CID 175955110 (PubChem CID 175955110) has the molecular formula C21H18ClN3NaO3 and a molecular weight of 418.84 g/mol.

Molecular Properties

Compound NameCID 175955110
PubChem CID175955110
Molecular FormulaC21H18ClN3NaO3
Molecular Weight418.84 g/mol
Exact Mass418.09
IUPAC Name—
SMILESCc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(N(C)C)cc4)cc23)on1.[Na]
InChIInChI=1S/C21H18ClN3O3.Na/c1-11-8-18(28-24-11)20(26)19-15-9-14(16(22)10-17(15)23-21(19)27)12-4-6-13(7-5-12)25(2)3;/h4-10,23,27H,1-3H3;
InChIKeyRWOTWTOHFAJZKK-UHFFFAOYSA-N
XLogP4.41
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 175955110?
The IUPAC name of CID 175955110 (CID 175955110) is not available.
What is the SMILES notation for CID 175955110?
The canonical SMILES for CID 175955110 is Cc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(N(C)C)cc4)cc23)on1.[Na].
What is the InChIKey of CID 175955110?
The InChIKey is RWOTWTOHFAJZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3.Na/c1-11-8-18(28-24-11)20(26)19-15-9-14(16(22)10-17(15)23-21(19)27)12-4-6-13(7-5-12)25(2)3;/h4-10,23,27H,1-3H3;.
What are the key properties of CID 175955110?
CID 175955110 has a molecular weight of 418.84 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175955110 is sourced from PubChem (CID 175955110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).